Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65122/Gau-4262.inp -scrdir=/home/scan-user-1/run/65122/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4263. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2857341.cx1b/rwf ------------------------------------------------------------ # opt=(calcfc,modredundant) b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------------ 1/10=4,14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.32389 1.15438 0.2222 C 0.51443 -0.0869 0.39101 C -0.77739 0.24975 0.34632 C -0.86613 1.72513 0.14655 O 0.43558 2.2189 0.07864 H 0.97336 -1.05815 0.52228 H -1.65898 -0.37216 0.4312 O -1.83088 2.42863 0.0519 O 2.51298 1.2966 0.20207 C -1.14587 -1.6615 -0.46062 C 0.08303 -2.58605 -0.54095 C 1.0383 -2.35662 0.60859 C 0.57977 -1.94333 1.80159 C -0.84713 -1.66576 2.00086 C -1.67686 -1.54989 0.9508 H -0.24563 -3.63937 -0.51636 H 0.5903 -2.45084 -1.50341 H -0.87184 -0.6515 -0.81114 H -1.926 -2.01636 -1.14441 H 1.25519 -1.82532 2.64606 H -1.2146 -1.53594 3.01641 H -2.72819 -1.31041 1.09526 H 2.09033 -2.59546 0.4682 The following ModRedundant input section has been read: B 2 12 F B 3 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3939 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.1977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0822 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.3395 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4915 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0822 calculate D2E/DX2 analytically ! ! R9 R(3,15) 2.1007 frozen, calculate D2E/DX2 analyt! ! R10 R(4,5) 1.3939 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1978 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.303 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.2874 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5399 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5121 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.1037 calculate D2E/DX2 analytically ! ! R17 R(10,19) 1.0964 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5122 calculate D2E/DX2 analytically ! ! R19 R(11,16) 1.1037 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3433 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0879 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4672 calculate D2E/DX2 analytically ! ! R24 R(13,20) 1.0878 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3433 calculate D2E/DX2 analytically ! ! R26 R(14,21) 1.0878 calculate D2E/DX2 analytically ! ! R27 R(15,22) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.5402 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 129.7575 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 122.7022 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.1405 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.0388 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 129.8208 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.1402 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 129.8208 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 122.039 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 107.5405 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 129.7561 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.7034 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 108.6386 calculate D2E/DX2 analytically ! ! A14 A(2,6,12) 157.4511 calculate D2E/DX2 analytically ! ! A15 A(3,7,15) 124.6591 calculate D2E/DX2 analytically ! ! A16 A(11,10,15) 111.915 calculate D2E/DX2 analytically ! ! A17 A(11,10,18) 109.5558 calculate D2E/DX2 analytically ! ! A18 A(11,10,19) 109.9363 calculate D2E/DX2 analytically ! ! A19 A(15,10,18) 108.4264 calculate D2E/DX2 analytically ! ! A20 A(15,10,19) 110.8641 calculate D2E/DX2 analytically ! ! A21 A(18,10,19) 105.9495 calculate D2E/DX2 analytically ! ! A22 A(10,11,12) 111.9246 calculate D2E/DX2 analytically ! ! A23 A(10,11,16) 109.523 calculate D2E/DX2 analytically ! ! A24 A(10,11,17) 109.9373 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 108.4202 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 110.8767 calculate D2E/DX2 analytically ! ! A27 A(16,11,17) 105.9645 calculate D2E/DX2 analytically ! ! A28 A(6,12,11) 93.9771 calculate D2E/DX2 analytically ! ! A29 A(6,12,13) 74.645 calculate D2E/DX2 analytically ! ! A30 A(6,12,23) 104.9777 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.411 calculate D2E/DX2 analytically ! ! A32 A(11,12,23) 118.6524 calculate D2E/DX2 analytically ! ! A33 A(13,12,23) 120.8149 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.7175 calculate D2E/DX2 analytically ! ! A35 A(12,13,20) 120.7247 calculate D2E/DX2 analytically ! ! A36 A(14,13,20) 118.5478 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.72 calculate D2E/DX2 analytically ! ! A38 A(13,14,21) 118.5487 calculate D2E/DX2 analytically ! ! A39 A(15,14,21) 120.7199 calculate D2E/DX2 analytically ! ! A40 A(7,15,10) 71.6945 calculate D2E/DX2 analytically ! ! A41 A(7,15,14) 112.6948 calculate D2E/DX2 analytically ! ! A42 A(7,15,22) 82.2783 calculate D2E/DX2 analytically ! ! A43 A(10,15,14) 120.422 calculate D2E/DX2 analytically ! ! A44 A(10,15,22) 118.6562 calculate D2E/DX2 analytically ! ! A45 A(14,15,22) 120.8036 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0025 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0004 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -179.9972 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0042 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.9972 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 179.9971 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,12) -169.7644 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,12) 10.234 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0046 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,8) 179.997 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,5) -179.9967 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0044 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,15) 19.6893 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,15) -160.309 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,1) -0.0029 calculate D2E/DX2 analytically ! ! D20 D(8,4,5,1) -179.996 calculate D2E/DX2 analytically ! ! D21 D(2,6,12,11) 41.1632 calculate D2E/DX2 analytically ! ! D22 D(2,6,12,13) -79.3085 calculate D2E/DX2 analytically ! ! D23 D(2,6,12,23) 162.2379 calculate D2E/DX2 analytically ! ! D24 D(3,7,15,10) -79.804 calculate D2E/DX2 analytically ! ! D25 D(3,7,15,14) 36.2849 calculate D2E/DX2 analytically ! ! D26 D(3,7,15,22) 156.5133 calculate D2E/DX2 analytically ! ! D27 D(15,10,11,12) -42.1284 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,16) 78.1438 calculate D2E/DX2 analytically ! ! D29 D(15,10,11,17) -165.8137 calculate D2E/DX2 analytically ! ! D30 D(18,10,11,12) 78.1675 calculate D2E/DX2 analytically ! ! D31 D(18,10,11,16) -161.5603 calculate D2E/DX2 analytically ! ! D32 D(18,10,11,17) -45.5178 calculate D2E/DX2 analytically ! ! D33 D(19,10,11,12) -165.7899 calculate D2E/DX2 analytically ! ! D34 D(19,10,11,16) -45.5176 calculate D2E/DX2 analytically ! ! D35 D(19,10,11,17) 70.5249 calculate D2E/DX2 analytically ! ! D36 D(11,10,15,7) 136.0694 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,14) 29.9876 calculate D2E/DX2 analytically ! ! D38 D(11,10,15,22) -153.9337 calculate D2E/DX2 analytically ! ! D39 D(18,10,15,7) 15.1169 calculate D2E/DX2 analytically ! ! D40 D(18,10,15,14) -90.9649 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,22) 85.1138 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,7) -100.7925 calculate D2E/DX2 analytically ! ! D43 D(19,10,15,14) 153.1258 calculate D2E/DX2 analytically ! ! D44 D(19,10,15,22) -30.7956 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,6) -44.4597 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) 30.0559 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,23) -153.9232 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,6) -165.3732 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,13) -90.8577 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,23) 85.1632 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,6) 78.6959 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,13) 153.2115 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,23) -30.7676 calculate D2E/DX2 analytically ! ! D54 D(6,12,13,14) 83.5764 calculate D2E/DX2 analytically ! ! D55 D(6,12,13,20) -97.594 calculate D2E/DX2 analytically ! ! D56 D(11,12,13,14) -1.9627 calculate D2E/DX2 analytically ! ! D57 D(11,12,13,20) 176.8669 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,14) -177.8968 calculate D2E/DX2 analytically ! ! D59 D(23,12,13,20) 0.9329 calculate D2E/DX2 analytically ! ! D60 D(12,13,14,15) -13.7719 calculate D2E/DX2 analytically ! ! D61 D(12,13,14,21) 167.4447 calculate D2E/DX2 analytically ! ! D62 D(20,13,14,15) 167.3735 calculate D2E/DX2 analytically ! ! D63 D(20,13,14,21) -11.41 calculate D2E/DX2 analytically ! ! D64 D(13,14,15,7) -83.3134 calculate D2E/DX2 analytically ! ! D65 D(13,14,15,10) -1.8954 calculate D2E/DX2 analytically ! ! D66 D(13,14,15,22) -177.8891 calculate D2E/DX2 analytically ! ! D67 D(21,14,15,7) 95.4435 calculate D2E/DX2 analytically ! ! D68 D(21,14,15,10) 176.8615 calculate D2E/DX2 analytically ! ! D69 D(21,14,15,22) 0.8678 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323893 1.154375 0.222205 2 6 0 0.514430 -0.086900 0.391008 3 6 0 -0.777391 0.249751 0.346321 4 6 0 -0.866134 1.725128 0.146550 5 8 0 0.435577 2.218902 0.078644 6 1 0 0.973359 -1.058149 0.522278 7 1 0 -1.658978 -0.372157 0.431200 8 8 0 -1.830878 2.428632 0.051895 9 8 0 2.512979 1.296602 0.202069 10 6 0 -1.145866 -1.661500 -0.460622 11 6 0 0.083030 -2.586045 -0.540946 12 6 0 1.038302 -2.356619 0.608585 13 6 0 0.579767 -1.943334 1.801592 14 6 0 -0.847128 -1.665755 2.000861 15 6 0 -1.676862 -1.549890 0.950797 16 1 0 -0.245629 -3.639368 -0.516358 17 1 0 0.590302 -2.450840 -1.503408 18 1 0 -0.871837 -0.651497 -0.811136 19 1 0 -1.926001 -2.016356 -1.144406 20 1 0 1.255191 -1.825324 2.646061 21 1 0 -1.214596 -1.535943 3.016406 22 1 0 -2.728190 -1.310410 1.095260 23 1 0 2.090330 -2.595463 0.468200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291105 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192417 3.357312 3.350386 7 H 3.357306 2.192416 1.082206 2.260140 3.350379 8 O 3.406657 3.455918 2.438040 1.197751 2.276295 9 O 1.197731 2.438027 3.455899 3.406629 2.276284 10 C 3.807245 2.441561 2.107086 3.451979 4.224841 11 C 4.014086 2.701920 3.093430 4.467637 4.857540 12 C 3.543717 2.339530 3.187269 4.527804 4.645374 13 C 3.555839 2.332459 2.961303 4.276378 4.507055 14 C 3.978704 2.634056 2.532100 3.864831 4.520045 15 C 4.104684 2.693597 2.100750 3.468406 4.407589 16 H 5.097926 3.744466 4.018984 5.440799 5.927680 17 H 4.063677 3.030310 3.547573 4.720411 4.932881 18 H 3.024930 1.919806 1.469992 2.562332 3.277229 19 H 4.741621 3.469293 2.945643 4.097388 5.001031 20 H 3.841667 2.942127 3.704879 4.832524 4.859955 21 H 4.635655 3.461498 3.241790 4.357991 5.045034 22 H 4.822527 3.536599 2.607802 3.685349 4.847574 23 H 3.835261 2.963496 4.041525 5.245155 5.105690 6 7 8 9 10 6 H 0.000000 7 H 2.721779 0.000000 8 O 4.499183 2.831579 0.000000 9 O 2.831575 4.499165 4.491451 0.000000 10 C 2.412724 1.649556 4.178647 4.751491 0.000000 11 C 2.063395 2.980094 5.400138 4.640224 1.539942 12 C 1.302954 3.353338 5.607202 3.960549 2.529226 13 C 1.604716 3.059175 5.290249 4.097922 2.859169 14 C 2.422719 2.190053 4.640068 4.827166 2.479548 15 C 2.729306 1.287383 4.081713 5.120339 1.512123 16 H 3.037661 3.683760 6.297344 5.699987 2.173820 17 H 2.487915 3.622553 5.664832 4.544080 2.173647 18 H 2.312598 1.497003 3.339427 4.034682 1.103656 19 H 3.478834 2.292864 4.604139 5.700283 1.096401 20 H 2.275619 3.938234 5.860858 4.159513 3.929808 21 H 3.352030 2.869698 4.988585 5.462473 3.479972 22 H 3.754120 1.569876 3.984245 5.921499 2.246727 23 H 1.901021 4.359102 6.386760 3.923981 3.493989 11 12 13 14 15 11 C 0.000000 12 C 1.512152 0.000000 13 C 2.479377 1.343251 0.000000 14 C 2.858831 2.443475 1.467238 0.000000 15 C 2.529058 2.853075 2.443568 1.343323 0.000000 16 H 1.103680 2.135280 2.988428 3.254741 2.926925 17 H 1.096330 2.161041 3.343755 3.868135 3.460472 18 H 2.174224 2.927743 3.256124 2.989424 2.135318 19 H 2.173687 3.460614 3.868218 3.343590 2.160911 20 H 3.479896 2.116748 1.087774 2.204879 3.398046 21 H 3.929542 3.398037 2.204875 1.087757 2.116749 22 H 3.493905 3.939273 3.441232 2.117729 1.087893 23 H 2.246713 1.087896 2.117784 3.441231 3.939272 16 17 18 19 20 16 H 0.000000 17 H 1.756601 0.000000 18 H 3.066985 2.419654 0.000000 19 H 2.419145 2.578650 1.756465 0.000000 20 H 3.942602 4.248699 4.225438 4.952183 0.000000 21 H 4.224182 4.952112 3.943324 4.248441 2.514108 22 H 3.766228 4.366469 2.741269 2.481526 4.305513 23 H 2.741495 2.481580 3.766980 4.366552 2.456349 21 22 23 21 H 0.000000 22 H 2.456142 0.000000 23 H 4.305632 5.026202 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491657 1.287637 -0.022264 2 6 0 -0.189114 0.561135 -0.014101 3 6 0 -0.444243 -0.749968 -0.006923 4 6 0 -1.924191 -0.935079 -0.009990 5 8 0 -2.505959 0.331544 -0.019372 6 1 0 0.759144 1.082652 -0.014522 7 1 0 0.239266 -1.588976 0.000084 8 8 0 -2.569986 -1.943810 -0.005786 9 8 0 -1.712094 2.464882 -0.030012 10 6 0 1.364470 -1.007483 -1.056711 11 6 0 2.188845 0.276442 -1.264952 12 6 0 2.050747 1.231183 -0.100478 13 6 0 1.828143 0.764037 1.139097 14 6 0 1.672212 -0.674688 1.381055 15 6 0 1.473643 -1.524710 0.360001 16 1 0 3.255365 0.015764 -1.377612 17 1 0 1.895946 0.760587 -2.203969 18 1 0 0.301590 -0.803123 -1.272539 19 1 0 1.676389 -1.772974 -1.777005 20 1 0 1.778389 1.442338 1.988028 21 1 0 1.700844 -1.035425 2.406854 22 1 0 1.323859 -2.587009 0.540546 23 1 0 2.200392 2.294197 -0.276900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2965561 0.7422892 0.5732593 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9107605615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.364923112 A.U. after 17 cycles Convg = 0.5738D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=270422500. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 1.10D-10 1.39D-07 XBig12= 2.76D-01 1.95D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-10 1.39D-07 XBig12= 3.23D-01 1.99D-01. 66 vectors produced by pass 2 Test12= 1.10D-10 1.39D-07 XBig12= 4.47D-03 1.26D-02. 66 vectors produced by pass 3 Test12= 1.10D-10 1.39D-07 XBig12= 2.99D-05 8.60D-04. 46 vectors produced by pass 4 Test12= 1.10D-10 1.39D-07 XBig12= 1.06D-07 3.57D-05. 8 vectors produced by pass 5 Test12= 1.10D-10 1.39D-07 XBig12= 2.30D-10 2.03D-06. Inverted reduced A of dimension 318 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19364 -19.15463 -19.14476 -10.32112 -10.31622 Alpha occ. eigenvalues -- -10.23018 -10.22491 -10.22272 -10.22063 -10.21436 Alpha occ. eigenvalues -- -10.21034 -10.20833 -10.17550 -1.12045 -1.06062 Alpha occ. eigenvalues -- -1.02104 -0.93637 -0.84877 -0.80816 -0.78015 Alpha occ. eigenvalues -- -0.68514 -0.67140 -0.64416 -0.61648 -0.59455 Alpha occ. eigenvalues -- -0.54805 -0.53285 -0.51311 -0.49883 -0.48219 Alpha occ. eigenvalues -- -0.46404 -0.45511 -0.45257 -0.44420 -0.43169 Alpha occ. eigenvalues -- -0.42528 -0.40066 -0.39806 -0.38513 -0.36997 Alpha occ. eigenvalues -- -0.35754 -0.31426 -0.30588 -0.27992 -0.27648 Alpha occ. eigenvalues -- -0.24408 -0.20235 Alpha virt. eigenvalues -- -0.10138 -0.06499 0.02508 0.05791 0.06170 Alpha virt. eigenvalues -- 0.08576 0.09607 0.11317 0.12051 0.12784 Alpha virt. eigenvalues -- 0.13614 0.15239 0.16725 0.17670 0.18848 Alpha virt. eigenvalues -- 0.20747 0.22363 0.22919 0.24581 0.26488 Alpha virt. eigenvalues -- 0.29469 0.31107 0.33399 0.34956 0.37501 Alpha virt. eigenvalues -- 0.41001 0.44225 0.44643 0.45498 0.48209 Alpha virt. eigenvalues -- 0.49217 0.51640 0.52688 0.54115 0.54227 Alpha virt. eigenvalues -- 0.56116 0.57317 0.59226 0.60077 0.62290 Alpha virt. eigenvalues -- 0.62652 0.64231 0.65180 0.66689 0.69029 Alpha virt. eigenvalues -- 0.70500 0.72006 0.73326 0.76531 0.77409 Alpha virt. eigenvalues -- 0.79083 0.79822 0.80733 0.81844 0.82791 Alpha virt. eigenvalues -- 0.83656 0.83962 0.84413 0.87444 0.88036 Alpha virt. eigenvalues -- 0.89794 0.90472 0.91729 0.94677 0.95267 Alpha virt. eigenvalues -- 0.96417 0.97814 0.99225 1.02675 1.04523 Alpha virt. eigenvalues -- 1.06905 1.07694 1.09632 1.10630 1.12375 Alpha virt. eigenvalues -- 1.13446 1.14682 1.18809 1.25052 1.27385 Alpha virt. eigenvalues -- 1.29780 1.36299 1.37082 1.37762 1.39240 Alpha virt. eigenvalues -- 1.41238 1.43903 1.45565 1.51023 1.51331 Alpha virt. eigenvalues -- 1.53326 1.55237 1.58327 1.61311 1.64434 Alpha virt. eigenvalues -- 1.67265 1.68242 1.70285 1.72480 1.76184 Alpha virt. eigenvalues -- 1.77448 1.78820 1.79335 1.80513 1.82018 Alpha virt. eigenvalues -- 1.83201 1.84501 1.84997 1.88138 1.91668 Alpha virt. eigenvalues -- 1.91996 1.96019 1.96738 1.97889 1.99650 Alpha virt. eigenvalues -- 2.00807 2.04906 2.06428 2.10493 2.14666 Alpha virt. eigenvalues -- 2.17112 2.18784 2.20312 2.22334 2.25422 Alpha virt. eigenvalues -- 2.27594 2.29539 2.31410 2.35292 2.37765 Alpha virt. eigenvalues -- 2.40603 2.41944 2.47532 2.51027 2.51582 Alpha virt. eigenvalues -- 2.54727 2.57369 2.58950 2.61573 2.64205 Alpha virt. eigenvalues -- 2.66082 2.67596 2.68039 2.69736 2.72091 Alpha virt. eigenvalues -- 2.72950 2.85289 2.87240 2.90901 2.97155 Alpha virt. eigenvalues -- 3.00174 3.09908 3.13869 3.17159 3.27030 Alpha virt. eigenvalues -- 4.01059 4.02649 4.19263 4.21508 4.28571 Alpha virt. eigenvalues -- 4.36509 4.40755 4.43829 4.47889 4.51569 Alpha virt. eigenvalues -- 4.60954 4.64191 4.83863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.294054 0.344063 -0.013037 -0.044168 0.211107 -0.015353 2 C 0.344063 5.778248 0.417663 -0.046644 -0.096876 0.394986 3 C -0.013037 0.417663 5.964253 0.251907 -0.117695 -0.081839 4 C -0.044168 -0.046644 0.251907 4.404772 0.233210 0.007984 5 O 0.211107 -0.096876 -0.117695 0.233210 8.369693 0.005609 6 H -0.015353 0.394986 -0.081839 0.007984 0.005609 0.810669 7 H 0.004560 -0.057130 0.442218 -0.033900 0.003837 -0.001732 8 O -0.000275 0.003834 -0.076887 0.617439 -0.065847 -0.000074 9 O 0.630262 -0.084467 0.004127 -0.000835 -0.066848 0.007475 10 C -0.001698 -0.056861 -0.221108 0.008921 -0.000125 -0.001521 11 C 0.000965 -0.001061 -0.004076 -0.000545 -0.000012 -0.041866 12 C 0.003879 -0.217661 0.016868 -0.001481 -0.000133 -0.144855 13 C 0.006400 -0.147496 -0.004850 -0.001563 -0.000252 -0.112864 14 C 0.000091 -0.005366 -0.071958 0.002261 -0.000199 -0.018961 15 C 0.000570 0.013792 -0.241503 0.010017 -0.000241 -0.001793 16 H -0.000023 -0.000445 0.000676 0.000007 0.000000 0.004225 17 H -0.000157 0.003786 -0.000064 0.000034 -0.000002 -0.000041 18 H -0.002311 -0.065833 -0.024704 0.003035 -0.000883 0.003167 19 H 0.000028 0.005250 0.008967 -0.000275 0.000004 0.000080 20 H -0.000203 -0.000590 0.001045 0.000022 0.000002 0.005101 21 H -0.000032 -0.000342 -0.000170 0.000008 -0.000001 0.000194 22 H -0.000005 0.002503 -0.028104 -0.000477 -0.000002 -0.000303 23 H -0.000263 -0.000499 0.000437 0.000008 0.000002 0.003663 7 8 9 10 11 12 1 C 0.004560 -0.000275 0.630262 -0.001698 0.000965 0.003879 2 C -0.057130 0.003834 -0.084467 -0.056861 -0.001061 -0.217661 3 C 0.442218 -0.076887 0.004127 -0.221108 -0.004076 0.016868 4 C -0.033900 0.617439 -0.000835 0.008921 -0.000545 -0.001481 5 O 0.003837 -0.065847 -0.066848 -0.000125 -0.000012 -0.000133 6 H -0.001732 -0.000074 0.007475 -0.001521 -0.041866 -0.144855 7 H 0.718359 0.006426 -0.000034 -0.162177 0.012973 0.005538 8 O 0.006426 7.950620 -0.000027 -0.000161 -0.000002 0.000004 9 O -0.000034 -0.000027 7.955369 0.000023 -0.000040 -0.000718 10 C -0.162177 -0.000161 0.000023 5.554212 0.332375 -0.050264 11 C 0.012973 -0.000002 -0.000040 0.332375 5.018496 0.406096 12 C 0.005538 0.000004 -0.000718 -0.050264 0.406096 5.324513 13 C 0.003364 0.000007 -0.000169 -0.024529 -0.053889 0.662385 14 C -0.058725 -0.000010 0.000028 -0.034747 -0.019281 -0.040523 15 C -0.064527 -0.000869 -0.000016 0.341706 -0.032592 -0.034983 16 H -0.000147 0.000000 0.000000 -0.023161 0.368705 -0.032697 17 H -0.000391 0.000000 0.000004 -0.030889 0.361980 -0.031384 18 H -0.047584 -0.000396 -0.000025 0.441309 -0.028921 -0.005148 19 H 0.007299 0.000019 0.000000 0.327465 -0.020272 0.004448 20 H -0.000126 0.000000 0.000023 -0.000092 0.005387 -0.049494 21 H -0.000790 0.000001 0.000001 0.005999 -0.000100 0.005427 22 H 0.009149 0.000082 0.000000 -0.042994 0.002431 0.000012 23 H 0.000005 0.000000 0.000122 0.003906 -0.040627 0.368701 13 14 15 16 17 18 1 C 0.006400 0.000091 0.000570 -0.000023 -0.000157 -0.002311 2 C -0.147496 -0.005366 0.013792 -0.000445 0.003786 -0.065833 3 C -0.004850 -0.071958 -0.241503 0.000676 -0.000064 -0.024704 4 C -0.001563 0.002261 0.010017 0.000007 0.000034 0.003035 5 O -0.000252 -0.000199 -0.000241 0.000000 -0.000002 -0.000883 6 H -0.112864 -0.018961 -0.001793 0.004225 -0.000041 0.003167 7 H 0.003364 -0.058725 -0.064527 -0.000147 -0.000391 -0.047584 8 O 0.000007 -0.000010 -0.000869 0.000000 0.000000 -0.000396 9 O -0.000169 0.000028 -0.000016 0.000000 0.000004 -0.000025 10 C -0.024529 -0.034747 0.341706 -0.023161 -0.030889 0.441309 11 C -0.053889 -0.019281 -0.032592 0.368705 0.361980 -0.028921 12 C 0.662385 -0.040523 -0.034983 -0.032697 -0.031384 -0.005148 13 C 5.099270 0.450629 -0.023548 -0.001722 0.002941 0.005855 14 C 0.450629 4.848652 0.660086 0.000753 0.000666 0.002397 15 C -0.023548 0.660086 5.422864 -0.002090 0.004271 -0.070580 16 H -0.001722 0.000753 -0.002090 0.522031 -0.029043 0.003531 17 H 0.002941 0.000666 0.004271 -0.029043 0.556286 -0.006094 18 H 0.005855 0.002397 -0.070580 0.003531 -0.006094 0.545876 19 H -0.000088 0.003545 -0.029929 -0.005965 -0.000143 -0.030338 20 H 0.373307 -0.039226 0.004864 -0.000089 -0.000132 0.000008 21 H -0.040914 0.374888 -0.048668 -0.000016 0.000007 -0.000311 22 H 0.004274 -0.027074 0.365558 0.000078 -0.000110 0.005826 23 H -0.039413 0.004825 -0.000019 0.001644 -0.003376 0.000006 19 20 21 22 23 1 C 0.000028 -0.000203 -0.000032 -0.000005 -0.000263 2 C 0.005250 -0.000590 -0.000342 0.002503 -0.000499 3 C 0.008967 0.001045 -0.000170 -0.028104 0.000437 4 C -0.000275 0.000022 0.000008 -0.000477 0.000008 5 O 0.000004 0.000002 -0.000001 -0.000002 0.000002 6 H 0.000080 0.005101 0.000194 -0.000303 0.003663 7 H 0.007299 -0.000126 -0.000790 0.009149 0.000005 8 O 0.000019 0.000000 0.000001 0.000082 0.000000 9 O 0.000000 0.000023 0.000001 0.000000 0.000122 10 C 0.327465 -0.000092 0.005999 -0.042994 0.003906 11 C -0.020272 0.005387 -0.000100 0.002431 -0.040627 12 C 0.004448 -0.049494 0.005427 0.000012 0.368701 13 C -0.000088 0.373307 -0.040914 0.004274 -0.039413 14 C 0.003545 -0.039226 0.374888 -0.027074 0.004825 15 C -0.029929 0.004864 -0.048668 0.365558 -0.000019 16 H -0.005965 -0.000089 -0.000016 0.000078 0.001644 17 H -0.000143 -0.000132 0.000007 -0.000110 -0.003376 18 H -0.030338 0.000008 -0.000311 0.005826 0.000006 19 H 0.584929 0.000010 -0.000122 -0.005879 -0.000110 20 H 0.000010 0.554461 -0.004777 -0.000132 -0.006921 21 H -0.000122 -0.004777 0.568252 -0.006621 -0.000126 22 H -0.005879 -0.000132 -0.006621 0.521281 0.000013 23 H -0.000110 -0.006921 -0.000126 0.000013 0.526466 Mulliken atomic charges: 1 1 C 0.581547 2 C -0.182856 3 C -0.222166 4 C 0.590265 5 O -0.474346 6 H 0.178047 7 H 0.213533 8 O -0.433882 9 O -0.444254 10 C -0.365585 11 C -0.266125 12 C -0.188532 13 C -0.157135 14 C -0.032752 15 C -0.272370 16 H 0.193750 17 H 0.171851 18 H 0.272119 19 H 0.151076 20 H 0.157553 21 H 0.148212 22 H 0.200494 23 H 0.181557 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.581547 2 C -0.004808 3 C -0.008634 4 C 0.590265 5 O -0.474346 8 O -0.433882 9 O -0.444254 10 C 0.057610 11 C 0.099475 12 C -0.006976 13 C 0.000418 14 C 0.115460 15 C -0.071876 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.415474 2 C -0.153651 3 C -0.117632 4 C -0.520117 5 O -0.135930 6 H 0.420398 7 H 0.400235 8 O 0.556354 9 O 0.452816 10 C -0.868083 11 C -1.089245 12 C -0.672402 13 C -0.737392 14 C -0.639253 15 C -0.632460 16 H 0.676033 17 H 0.442810 18 H 0.203280 19 H 0.538956 20 H 0.554591 21 H 0.578259 22 H 0.560766 23 H 0.597141 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.415474 2 C 0.266747 3 C 0.282602 4 C -0.520117 5 O -0.135930 6 H 0.000000 7 H 0.000000 8 O 0.556354 9 O 0.452816 10 C -0.125847 11 C 0.029598 12 C -0.075261 13 C -0.182801 14 C -0.060994 15 C -0.071694 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2055.1451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3649 Y= -1.3011 Z= -0.4184 Tot= 6.5100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.4337 YY= -80.9617 ZZ= -68.9913 XY= 0.8626 XZ= -1.7341 YZ= 0.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3048 YY= -1.8328 ZZ= 10.1376 XY= 0.8626 XZ= -1.7341 YZ= 0.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6771 YYY= -12.3688 ZZZ= 3.0025 XYY= 29.1647 XXY= 10.2493 XXZ= -7.9543 XZZ= -3.6531 YZZ= 1.6308 YYZ= 1.5237 XYZ= -0.6854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1611.4231 YYYY= -822.4105 ZZZZ= -321.4408 XXXY= -16.5382 XXXZ= -32.4187 YYYX= 13.7406 YYYZ= -2.3515 ZZZX= 5.6273 ZZZY= -2.1752 XXYY= -432.0856 XXZZ= -289.0027 YYZZ= -176.2414 XXYZ= -0.2964 YYXZ= -0.5067 ZZXY= 1.4928 N-N= 8.129107605615D+02 E-N=-3.053629133729D+03 KE= 6.087181266709D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 185.942 25.199 269.392 8.498 4.977 147.546 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021123276 -0.014467163 0.011608599 2 6 0.046664678 0.097220119 -0.029369613 3 6 0.004513979 0.136158955 0.008430795 4 6 0.012201034 0.007573163 0.010287514 5 8 -0.002024011 0.014937935 -0.003911098 6 1 0.004178513 0.084893418 -0.031621851 7 1 -0.002653357 0.100908070 0.009586738 8 8 -0.006906305 0.003893068 -0.003502616 9 8 0.008689039 0.003274943 -0.002601494 10 6 -0.012926683 -0.093804878 -0.059614277 11 6 0.002456882 -0.001303073 0.000529892 12 6 0.004172728 -0.109961232 0.014845920 13 6 -0.020015938 -0.064249493 0.057657582 14 6 0.010164265 -0.035751077 0.022014882 15 6 -0.012965022 -0.077294705 0.029894291 16 1 0.001568297 0.002619878 0.002901640 17 1 0.000591765 0.000242510 0.000162798 18 1 -0.011833432 -0.042084896 -0.037171464 19 1 -0.002046427 -0.007967283 0.000229963 20 1 -0.000159848 0.000665920 -0.001528960 21 1 0.001432903 0.001147416 -0.001377146 22 1 -0.003954942 -0.008628614 0.002600762 23 1 -0.000024845 0.001977020 -0.000052854 ------------------------------------------------------------------- Cartesian Forces: Max 0.136158955 RMS 0.037347153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116275438 RMS 0.026125620 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01503 -0.00529 0.00133 0.00683 0.00848 Eigenvalues --- 0.01040 0.01298 0.01391 0.01472 0.01596 Eigenvalues --- 0.01694 0.02195 0.02484 0.03607 0.03667 Eigenvalues --- 0.04084 0.04873 0.04984 0.05591 0.06044 Eigenvalues --- 0.06182 0.06628 0.07197 0.07968 0.08577 Eigenvalues --- 0.08817 0.10148 0.11299 0.11373 0.12089 Eigenvalues --- 0.12306 0.14815 0.16547 0.17689 0.18502 Eigenvalues --- 0.19323 0.20634 0.21563 0.22592 0.24077 Eigenvalues --- 0.24416 0.26251 0.26689 0.28501 0.29323 Eigenvalues --- 0.30979 0.32247 0.32597 0.33260 0.33840 Eigenvalues --- 0.34312 0.35652 0.35886 0.35939 0.35957 Eigenvalues --- 0.47851 0.52431 0.54393 0.68425 0.93422 Eigenvalues --- 0.945761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.31068987D-01 EMin=-1.50320954D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.07355749 RMS(Int)= 0.01159934 Iteration 2 RMS(Cart)= 0.01380970 RMS(Int)= 0.00191578 Iteration 3 RMS(Cart)= 0.00020371 RMS(Int)= 0.00191038 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00191038 Iteration 1 RMS(Cart)= 0.00020579 RMS(Int)= 0.00011374 Iteration 2 RMS(Cart)= 0.00007596 RMS(Int)= 0.00012611 Iteration 3 RMS(Cart)= 0.00002933 RMS(Int)= 0.00013608 Iteration 4 RMS(Cart)= 0.00001193 RMS(Int)= 0.00014050 Iteration 5 RMS(Cart)= 0.00000509 RMS(Int)= 0.00014233 Iteration 6 RMS(Cart)= 0.00000225 RMS(Int)= 0.00014310 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00014342 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.00014356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81847 -0.00715 0.00000 -0.00253 -0.00212 2.81635 R2 2.63407 0.01409 0.00000 -0.00199 -0.00218 2.63189 R3 2.26338 0.00906 0.00000 0.00547 0.00547 2.26885 R4 2.52413 0.04681 0.00000 0.03024 0.03205 2.55619 R5 2.04508 0.00668 0.00000 -0.05383 -0.04973 1.99534 R6 4.42107 0.10862 0.00000 0.00000 0.00000 4.42107 R7 2.81849 0.01065 0.00000 0.00282 0.00269 2.82118 R8 2.04507 0.02099 0.00000 -0.05239 -0.05074 1.99433 R9 3.96984 0.11628 0.00000 0.00000 0.00000 3.96984 R10 2.63403 0.00245 0.00000 0.00078 0.00018 2.63422 R11 2.26342 0.00813 0.00000 0.00478 0.00478 2.26820 R12 2.46223 0.09863 0.00000 0.10654 0.11007 2.57229 R13 2.43280 0.10602 0.00000 0.11125 0.11171 2.54451 R14 2.91007 -0.02850 0.00000 -0.02630 -0.02501 2.88506 R15 2.85750 0.06470 0.00000 0.02933 0.02964 2.88714 R16 2.08561 -0.02965 0.00000 -0.04070 -0.04070 2.04490 R17 2.07190 0.00389 0.00000 0.00058 0.00058 2.07248 R18 2.85755 0.01854 0.00000 0.00820 0.00832 2.86587 R19 2.08565 -0.00290 0.00000 -0.00294 -0.00294 2.08271 R20 2.07176 0.00016 0.00000 -0.00019 -0.00019 2.07158 R21 2.53838 0.01780 0.00000 0.01262 0.01186 2.55024 R22 2.05583 -0.00045 0.00000 0.00190 0.00190 2.05772 R23 2.77268 -0.02036 0.00000 -0.02995 -0.03202 2.74066 R24 2.05559 -0.00122 0.00000 -0.00137 -0.00137 2.05423 R25 2.53851 0.02811 0.00000 0.01480 0.01323 2.55174 R26 2.05556 -0.00163 0.00000 -0.00146 -0.00146 2.05410 R27 2.05582 0.00227 0.00000 0.00222 0.00222 2.05804 A1 1.87693 0.00953 0.00000 0.01246 0.01322 1.89015 A2 2.26470 -0.00191 0.00000 -0.00877 -0.00915 2.25555 A3 2.14156 -0.00762 0.00000 -0.00369 -0.00407 2.13749 A4 1.88741 -0.00920 0.00000 -0.00472 -0.00632 1.88108 A5 2.12998 0.02280 0.00000 -0.06334 -0.06606 2.06392 A6 2.26580 -0.01360 0.00000 0.06807 0.06449 2.33029 A7 1.88740 -0.00283 0.00000 -0.01227 -0.01170 1.87570 A8 2.26580 -0.01550 0.00000 0.02882 0.02930 2.29510 A9 2.12998 0.01833 0.00000 -0.01656 -0.01780 2.11218 A10 1.87694 0.00104 0.00000 0.01377 0.01374 1.89068 A11 2.26467 -0.00121 0.00000 -0.00745 -0.00747 2.25721 A12 2.14158 0.00016 0.00000 -0.00633 -0.00635 2.13523 A13 1.89610 0.00146 0.00000 -0.00924 -0.00931 1.88679 A14 2.74804 0.01152 0.00000 -0.11966 -0.11867 2.62937 A15 2.17571 0.00205 0.00000 -0.05386 -0.05458 2.12113 A16 1.95329 -0.01341 0.00000 -0.01862 -0.01965 1.93363 A17 1.91211 -0.02780 0.00000 -0.02847 -0.02820 1.88391 A18 1.91875 0.02055 0.00000 0.02618 0.02671 1.94546 A19 1.89240 0.02425 0.00000 0.01534 0.01550 1.90789 A20 1.93494 0.00672 0.00000 0.00746 0.00741 1.94235 A21 1.84917 -0.01068 0.00000 -0.00174 -0.00178 1.84739 A22 1.95345 0.00595 0.00000 -0.00086 -0.00202 1.95144 A23 1.91154 0.01490 0.00000 0.02599 0.02624 1.93777 A24 1.91877 -0.01741 0.00000 -0.01057 -0.01013 1.90864 A25 1.89229 -0.01914 0.00000 -0.02971 -0.02891 1.86338 A26 1.93516 0.01378 0.00000 0.01092 0.01093 1.94609 A27 1.84943 0.00184 0.00000 0.00467 0.00452 1.85395 A28 1.64021 0.04576 0.00000 0.06577 0.06079 1.70100 A29 1.30280 -0.00711 0.00000 0.06781 0.07158 1.37438 A30 1.83221 -0.00991 0.00000 -0.06735 -0.06676 1.76544 A31 2.10157 0.01860 0.00000 0.01524 0.01299 2.11455 A32 2.07087 -0.01435 0.00000 -0.02140 -0.02036 2.05051 A33 2.10862 -0.00602 0.00000 0.00177 0.00074 2.10935 A34 2.10692 -0.01542 0.00000 -0.02113 -0.02065 2.08626 A35 2.10704 0.00713 0.00000 0.00625 0.00595 2.11299 A36 2.06905 0.00845 0.00000 0.01517 0.01488 2.08393 A37 2.10696 0.00298 0.00000 -0.00040 -0.00098 2.10599 A38 2.06907 -0.00220 0.00000 0.00341 0.00365 2.07271 A39 2.10696 -0.00078 0.00000 -0.00331 -0.00312 2.10384 A40 1.25131 0.07661 0.00000 0.06390 0.06774 1.31905 A41 1.96690 -0.03015 0.00000 0.01563 0.00972 1.97662 A42 1.43603 -0.01231 0.00000 -0.00832 -0.00766 1.42836 A43 2.10176 0.01139 0.00000 0.02673 0.02489 2.12665 A44 2.07094 0.00007 0.00000 -0.00485 -0.00516 2.06578 A45 2.10842 -0.00900 0.00000 -0.01679 -0.01777 2.09065 D1 0.00004 -0.00060 0.00000 -0.02500 -0.02485 -0.02481 D2 -3.14157 0.01283 0.00000 0.10088 0.09182 -3.04975 D3 3.14159 -0.00305 0.00000 -0.02744 -0.02445 3.11714 D4 -0.00002 0.01038 0.00000 0.09843 0.09223 0.09220 D5 0.00001 0.00171 0.00000 0.02618 0.02529 0.02530 D6 -3.14154 0.00394 0.00000 0.02842 0.02493 -3.11662 D7 -0.00007 -0.00068 0.00000 0.01355 0.01398 0.01391 D8 3.14154 -0.00829 0.00000 0.03397 0.03587 -3.10577 D9 3.14154 -0.01550 0.00000 -0.12537 -0.12789 3.01365 D10 -0.00002 -0.02311 0.00000 -0.10495 -0.10600 -0.10603 D11 -2.96295 -0.02196 0.00000 -0.27808 -0.27632 3.04391 D12 0.17862 -0.00534 0.00000 -0.12234 -0.12287 0.05575 D13 0.00008 0.00175 0.00000 0.00225 0.00117 0.00125 D14 3.14154 -0.00440 0.00000 -0.01172 -0.01138 3.13016 D15 -3.14154 0.00864 0.00000 -0.01625 -0.01796 3.12369 D16 -0.00008 0.00249 0.00000 -0.03022 -0.03051 -0.03058 D17 0.34364 -0.00296 0.00000 0.08869 0.09423 0.43787 D18 -2.79792 -0.01149 0.00000 0.11158 0.11859 -2.67933 D19 -0.00005 -0.00211 0.00000 -0.01822 -0.01689 -0.01694 D20 -3.14152 0.00350 0.00000 -0.00545 -0.00540 3.13626 D21 0.71843 0.00841 0.00000 0.15593 0.15710 0.87554 D22 -1.38419 0.00120 0.00000 0.16383 0.15846 -1.22574 D23 2.83159 0.00696 0.00000 0.14015 0.13862 2.97021 D24 -1.39284 -0.02453 0.00000 -0.05457 -0.05413 -1.44697 D25 0.63329 0.01616 0.00000 -0.00843 -0.00596 0.62733 D26 2.73167 -0.00123 0.00000 -0.02869 -0.02767 2.70401 D27 -0.73528 0.02210 0.00000 0.01085 0.00984 -0.72544 D28 1.36387 0.01192 0.00000 -0.00953 -0.01026 1.35360 D29 -2.89399 0.01278 0.00000 0.00506 0.00453 -2.88946 D30 1.36428 0.02518 0.00000 -0.00108 -0.00134 1.36294 D31 -2.81976 0.01500 0.00000 -0.02146 -0.02145 -2.84121 D32 -0.79444 0.01587 0.00000 -0.00687 -0.00665 -0.80109 D33 -2.89358 0.00799 0.00000 -0.00463 -0.00501 -2.89859 D34 -0.79443 -0.00219 0.00000 -0.02501 -0.02512 -0.81955 D35 1.23089 -0.00132 0.00000 -0.01042 -0.01032 1.22057 D36 2.37486 -0.04582 0.00000 -0.03167 -0.03274 2.34212 D37 0.52338 -0.04797 0.00000 -0.07828 -0.07789 0.44550 D38 -2.68665 -0.00766 0.00000 0.00533 0.00602 -2.68063 D39 0.26384 -0.01888 0.00000 0.00534 0.00435 0.26818 D40 -1.58764 -0.02103 0.00000 -0.04128 -0.04080 -1.62844 D41 1.48552 0.01928 0.00000 0.04234 0.04310 1.52861 D42 -1.75916 -0.02393 0.00000 -0.00570 -0.00699 -1.76615 D43 2.67255 -0.02608 0.00000 -0.05231 -0.05214 2.62041 D44 -0.53748 0.01423 0.00000 0.03131 0.03177 -0.50572 D45 -0.77597 0.01663 0.00000 -0.03400 -0.03569 -0.81166 D46 0.52457 0.03367 0.00000 0.08228 0.08316 0.60773 D47 -2.68647 0.00441 0.00000 0.01080 0.01186 -2.67461 D48 -2.88631 0.00708 0.00000 -0.04605 -0.04786 -2.93417 D49 -1.58577 0.02412 0.00000 0.07024 0.07099 -1.51478 D50 1.48638 -0.00514 0.00000 -0.00124 -0.00031 1.48607 D51 1.37350 0.00842 0.00000 -0.04034 -0.04231 1.33120 D52 2.67404 0.02546 0.00000 0.07594 0.07654 2.75059 D53 -0.53700 -0.00380 0.00000 0.00446 0.00524 -0.53175 D54 1.45868 0.00939 0.00000 0.03705 0.03460 1.49329 D55 -1.70334 0.01852 0.00000 0.05429 0.05135 -1.65198 D56 -0.03426 -0.03535 0.00000 -0.07856 -0.07766 -0.11192 D57 3.08691 -0.02623 0.00000 -0.06133 -0.06091 3.02600 D58 -3.10488 -0.00516 0.00000 -0.00461 -0.00315 -3.10803 D59 0.01628 0.00397 0.00000 0.01262 0.01360 0.02988 D60 -0.24036 0.00622 0.00000 0.00087 -0.00077 -0.24114 D61 2.92246 0.00611 0.00000 0.01719 0.01647 2.93893 D62 2.92122 -0.00270 0.00000 -0.01590 -0.01715 2.90407 D63 -0.19914 -0.00281 0.00000 0.00042 0.00009 -0.19905 D64 -1.45409 -0.03953 0.00000 -0.01277 -0.01446 -1.46856 D65 -0.03308 0.04073 0.00000 0.08158 0.08304 0.04995 D66 -3.10475 -0.00084 0.00000 -0.00437 -0.00256 -3.10732 D67 1.66580 -0.03943 0.00000 -0.02936 -0.03193 1.63388 D68 3.08681 0.04083 0.00000 0.06499 0.06557 -3.13080 D69 0.01515 -0.00074 0.00000 -0.02096 -0.02003 -0.00488 Item Value Threshold Converged? Maximum Force 0.074820 0.000450 NO RMS Force 0.020402 0.000300 NO Maximum Displacement 0.355889 0.001800 NO RMS Displacement 0.084092 0.001200 NO Predicted change in Energy=-6.862584D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327801 1.189521 0.266804 2 6 0 0.524020 -0.065062 0.299888 3 6 0 -0.783324 0.282101 0.307803 4 6 0 -0.851508 1.772685 0.260105 5 8 0 0.450178 2.270065 0.223022 6 1 0 1.033489 -0.982065 0.420107 7 1 0 -1.661457 -0.301186 0.357127 8 8 0 -1.813727 2.489914 0.240224 9 8 0 2.520431 1.327685 0.273580 10 6 0 -1.164912 -1.754740 -0.516375 11 6 0 0.058432 -2.668070 -0.526203 12 6 0 1.021629 -2.331813 0.595902 13 6 0 0.574362 -1.906000 1.795844 14 6 0 -0.838480 -1.632741 1.976283 15 6 0 -1.661354 -1.528617 0.910726 16 1 0 -0.233742 -3.721895 -0.389241 17 1 0 0.546968 -2.610538 -1.505869 18 1 0 -0.876074 -0.806030 -0.949385 19 1 0 -1.963261 -2.146278 -1.158329 20 1 0 1.255669 -1.767444 2.631489 21 1 0 -1.216584 -1.477208 2.983446 22 1 0 -2.713600 -1.291366 1.060930 23 1 0 2.072712 -2.573079 0.445183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490349 0.000000 3 C 2.298247 1.352676 0.000000 4 C 2.255995 2.295860 1.492905 0.000000 5 O 1.392737 2.337559 2.341093 1.393968 0.000000 6 H 2.196795 1.055891 2.216198 3.341775 3.309901 7 H 3.341561 2.198941 1.055355 2.228536 3.329913 8 O 3.400136 3.463600 2.437363 1.200282 2.274619 9 O 1.200626 2.434358 3.465432 3.401203 2.275211 10 C 3.936453 2.524636 2.230157 3.625448 4.399350 11 C 4.137773 2.770351 3.179249 4.600714 5.009987 12 C 3.549907 2.339529 3.189577 4.524191 4.652190 13 C 3.533820 2.372650 2.974115 4.233713 4.464158 14 C 3.947183 2.669143 2.540371 3.813445 4.468384 15 C 4.091205 2.700180 2.100750 3.460889 4.400169 16 H 5.195269 3.797568 4.101206 5.567198 6.061864 17 H 4.265269 3.121014 3.664211 4.928189 5.178679 18 H 3.212227 2.017419 1.665279 2.848375 3.549062 19 H 4.897922 3.555899 3.072266 4.313493 5.218898 20 H 3.786895 2.978217 3.709129 4.753543 4.769801 21 H 4.578808 3.496476 3.231401 4.255782 4.943692 22 H 4.808155 3.544741 2.601723 3.673842 4.836876 23 H 3.839775 2.951221 4.040775 5.241277 5.112535 6 7 8 9 10 6 H 0.000000 7 H 2.780341 0.000000 8 O 4.493733 2.797694 0.000000 9 O 2.750894 4.488696 4.487406 0.000000 10 C 2.511372 1.767026 4.360102 4.868997 0.000000 11 C 2.165375 3.056211 5.540504 4.761003 1.526708 12 C 1.361199 3.373338 5.604891 3.967648 2.520146 13 C 1.719623 3.105515 5.238987 4.069544 2.897294 14 C 2.519788 2.252109 4.578350 4.790157 2.516900 15 C 2.793135 1.346498 4.076933 5.104091 1.527810 16 H 3.125314 3.781096 6.440431 5.789910 2.180124 17 H 2.568659 3.698784 5.885264 4.750852 2.154536 18 H 2.356465 1.605824 3.627342 4.193403 1.082117 19 H 3.581530 2.406669 4.844852 5.849981 1.096707 20 H 2.357200 3.978977 5.767533 4.091354 3.970947 21 H 3.446549 2.911785 4.860032 5.401489 3.511188 22 H 3.814052 1.607109 3.972582 5.905458 2.258548 23 H 1.900510 4.371873 6.385947 3.930123 3.475124 11 12 13 14 15 11 C 0.000000 12 C 1.516554 0.000000 13 C 2.497766 1.349528 0.000000 14 C 2.852858 2.419537 1.450294 0.000000 15 C 2.514117 2.818269 2.433984 1.350324 0.000000 16 H 1.102122 2.116315 2.953829 3.213407 2.922065 17 H 1.096231 2.172656 3.376157 3.873105 3.447778 18 H 2.125929 2.883956 3.293931 3.040461 2.144484 19 H 2.181534 3.467177 3.901845 3.369666 2.180285 20 H 3.495071 2.125300 1.087051 2.198385 3.395156 21 H 3.919369 3.382354 2.191290 1.086982 2.120526 22 H 3.478285 3.905217 3.424700 2.114352 1.089068 23 H 2.238289 1.088899 2.124696 3.421044 3.905238 16 17 18 19 20 16 H 0.000000 17 H 1.758261 0.000000 18 H 3.037864 2.364523 0.000000 19 H 2.462783 2.576348 1.738360 0.000000 20 H 3.893974 4.281448 4.276833 4.986756 0.000000 21 H 4.168887 4.954645 4.004197 4.261394 2.513990 22 H 3.762999 4.354306 2.766482 2.493791 4.295160 23 H 2.708463 2.477076 3.709801 4.363769 2.469117 21 22 23 21 H 0.000000 22 H 2.443699 0.000000 23 H 4.296880 4.993067 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522335 1.270874 -0.077218 2 6 0 -0.211311 0.564697 -0.137804 3 6 0 -0.456038 -0.764965 -0.094906 4 6 0 -1.936259 -0.946213 -0.025190 5 8 0 -2.532887 0.313608 -0.030921 6 1 0 0.670704 1.143433 -0.092885 7 1 0 0.194618 -1.595836 -0.086231 8 8 0 -2.577344 -1.960072 0.016954 9 8 0 -1.750154 2.449640 -0.066738 10 6 0 1.533749 -1.001250 -1.073944 11 6 0 2.347535 0.287441 -1.162636 12 6 0 2.026990 1.235750 -0.023382 13 6 0 1.731096 0.771887 1.208894 14 6 0 1.581292 -0.655322 1.418617 15 6 0 1.457764 -1.496342 0.369425 16 1 0 3.428030 0.077430 -1.106975 17 1 0 2.176930 0.758531 -2.137670 18 1 0 0.534991 -0.790142 -1.432958 19 1 0 1.933984 -1.775297 -1.739850 20 1 0 1.606322 1.450669 2.048754 21 1 0 1.533811 -1.032086 2.437108 22 1 0 1.313889 -2.561650 0.544034 23 1 0 2.174905 2.300196 -0.198812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2983686 0.7265989 0.5652444 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.2993718230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986443. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.433253994 A.U. after 16 cycles Convg = 0.4914D-08 -V/T = 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013129274 -0.009713831 0.007914532 2 6 0.017760757 0.107385348 -0.034934355 3 6 0.034430895 0.117603281 -0.000470332 4 6 0.006552726 0.004964308 0.008927307 5 8 -0.002043944 0.008967372 -0.001161251 6 1 0.007517834 0.049855503 -0.034622214 7 1 -0.011407949 0.071410031 -0.007629651 8 8 -0.003711507 0.001731890 -0.002139068 9 8 0.004762059 0.002039541 -0.001822482 10 6 -0.014719582 -0.066137822 -0.026678811 11 6 0.006461688 -0.002417097 0.000829343 12 6 0.002891514 -0.094514573 0.023391494 13 6 -0.011561298 -0.054917924 0.041339541 14 6 -0.001800461 -0.030461127 0.017134287 15 6 -0.012072287 -0.076530558 0.027580354 16 1 0.000344891 0.001869253 0.001494965 17 1 0.002120164 -0.000479794 0.000956545 18 1 -0.010029811 -0.021589193 -0.022659164 19 1 -0.000865822 -0.007913651 0.002627054 20 1 0.000273437 0.000826945 -0.001374248 21 1 0.000368109 0.002001145 -0.001144940 22 1 -0.002624478 -0.006537653 0.001740039 23 1 0.000482338 0.002558606 0.000701054 ------------------------------------------------------------------- Cartesian Forces: Max 0.117603281 RMS 0.031077826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.104226604 RMS 0.019408993 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.83D-02 DEPred=-6.86D-02 R= 9.96D-01 SS= 1.41D+00 RLast= 6.25D-01 DXNew= 5.0454D-01 1.8758D+00 Trust test= 9.96D-01 RLast= 6.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14096118 RMS(Int)= 0.04303128 Iteration 2 RMS(Cart)= 0.05959293 RMS(Int)= 0.01166474 Iteration 3 RMS(Cart)= 0.00867193 RMS(Int)= 0.01050132 Iteration 4 RMS(Cart)= 0.00015093 RMS(Int)= 0.01050051 Iteration 5 RMS(Cart)= 0.00000516 RMS(Int)= 0.01050051 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01050051 Iteration 1 RMS(Cart)= 0.00123259 RMS(Int)= 0.00072162 Iteration 2 RMS(Cart)= 0.00049161 RMS(Int)= 0.00080222 Iteration 3 RMS(Cart)= 0.00020991 RMS(Int)= 0.00087576 Iteration 4 RMS(Cart)= 0.00009495 RMS(Int)= 0.00091325 Iteration 5 RMS(Cart)= 0.00004465 RMS(Int)= 0.00093109 Iteration 6 RMS(Cart)= 0.00002148 RMS(Int)= 0.00093952 Iteration 7 RMS(Cart)= 0.00001045 RMS(Int)= 0.00094353 Iteration 8 RMS(Cart)= 0.00000512 RMS(Int)= 0.00094545 Iteration 9 RMS(Cart)= 0.00000251 RMS(Int)= 0.00094637 Iteration 10 RMS(Cart)= 0.00000124 RMS(Int)= 0.00094682 Iteration 11 RMS(Cart)= 0.00000061 RMS(Int)= 0.00094704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81635 -0.00496 -0.00425 0.00000 -0.00323 2.81312 R2 2.63189 0.00901 -0.00436 0.00000 -0.00361 2.62828 R3 2.26885 0.00496 0.01094 0.00000 0.01094 2.27980 R4 2.55619 0.02215 0.06411 0.00000 0.07322 2.62941 R5 1.99534 0.01769 -0.09946 0.00000 -0.07652 1.91883 R6 4.42107 0.09637 0.00000 0.00000 0.00000 4.42107 R7 2.82118 0.00609 0.00538 0.00000 0.00427 2.82545 R8 1.99433 0.02601 -0.10148 0.00000 -0.09212 1.90221 R9 3.96984 0.10423 0.00000 0.00000 0.00000 3.96984 R10 2.63422 0.00090 0.00037 0.00000 -0.00119 2.63303 R11 2.26820 0.00404 0.00957 0.00000 0.00957 2.27777 R12 2.57229 0.07774 0.22014 0.00000 0.23707 2.80936 R13 2.54451 0.08516 0.22342 0.00000 0.22681 2.77132 R14 2.88506 -0.01404 -0.05002 0.00000 -0.04210 2.84296 R15 2.88714 0.03421 0.05929 0.00000 0.06001 2.94715 R16 2.04490 -0.01254 -0.08141 0.00000 -0.08141 1.96350 R17 2.07248 0.00192 0.00116 0.00000 0.00116 2.07363 R18 2.86587 0.01057 0.01664 0.00000 0.01697 2.88284 R19 2.08271 -0.00169 -0.00589 0.00000 -0.00589 2.07682 R20 2.07158 0.00006 -0.00037 0.00000 -0.00037 2.07121 R21 2.55024 0.01220 0.02372 0.00000 0.01907 2.56931 R22 2.05772 -0.00020 0.00379 0.00000 0.00379 2.06151 R23 2.74066 -0.00898 -0.06404 0.00000 -0.07672 2.66394 R24 2.05423 -0.00078 -0.00273 0.00000 -0.00273 2.05150 R25 2.55174 0.01716 0.02646 0.00000 0.01813 2.56987 R26 2.05410 -0.00090 -0.00293 0.00000 -0.00293 2.05117 R27 2.05804 0.00135 0.00444 0.00000 0.00444 2.06248 A1 1.89015 0.00517 0.02644 0.00000 0.02783 1.91798 A2 2.25555 -0.00085 -0.01830 0.00000 -0.01887 2.23668 A3 2.13749 -0.00432 -0.00814 0.00000 -0.00906 2.12843 A4 1.88108 -0.00487 -0.01265 0.00000 -0.01827 1.86281 A5 2.06392 0.01503 -0.13212 0.00000 -0.12875 1.93517 A6 2.33029 -0.01162 0.12898 0.00000 0.09137 2.42167 A7 1.87570 -0.00037 -0.02340 0.00000 -0.02102 1.85469 A8 2.29510 -0.01032 0.05860 0.00000 0.05718 2.35228 A9 2.11218 0.01078 -0.03560 0.00000 -0.03800 2.07419 A10 1.89068 -0.00021 0.02749 0.00000 0.02633 1.91701 A11 2.25721 -0.00077 -0.01493 0.00000 -0.01443 2.24277 A12 2.13523 0.00093 -0.01269 0.00000 -0.01226 2.12297 A13 1.88679 0.00025 -0.01862 0.00000 -0.01744 1.86935 A14 2.62937 0.00632 -0.23734 0.00000 -0.22644 2.40293 A15 2.12113 0.00504 -0.10917 0.00000 -0.11345 2.00768 A16 1.93363 -0.00855 -0.03931 0.00000 -0.04453 1.88910 A17 1.88391 -0.01556 -0.05639 0.00000 -0.05451 1.82940 A18 1.94546 0.01286 0.05342 0.00000 0.05595 2.00141 A19 1.90789 0.01309 0.03099 0.00000 0.02969 1.93758 A20 1.94235 0.00397 0.01481 0.00000 0.01593 1.95828 A21 1.84739 -0.00610 -0.00356 0.00000 -0.00365 1.84374 A22 1.95144 0.00516 -0.00404 0.00000 -0.01216 1.93928 A23 1.93777 0.00785 0.05247 0.00000 0.05564 1.99342 A24 1.90864 -0.00934 -0.02025 0.00000 -0.01891 1.88974 A25 1.86338 -0.01206 -0.05781 0.00000 -0.05408 1.80931 A26 1.94609 0.00694 0.02186 0.00000 0.02393 1.97002 A27 1.85395 0.00153 0.00903 0.00000 0.00793 1.86188 A28 1.70100 0.02513 0.12158 0.00000 0.09209 1.79309 A29 1.37438 0.00383 0.14316 0.00000 0.15534 1.52972 A30 1.76544 -0.00887 -0.13353 0.00000 -0.12447 1.64097 A31 2.11455 0.00799 0.02597 0.00000 0.01490 2.12945 A32 2.05051 -0.00790 -0.04073 0.00000 -0.03476 2.01575 A33 2.10935 -0.00277 0.00147 0.00000 -0.00640 2.10295 A34 2.08626 -0.00931 -0.04131 0.00000 -0.03941 2.04686 A35 2.11299 0.00387 0.01189 0.00000 0.01076 2.12375 A36 2.08393 0.00546 0.02975 0.00000 0.02825 2.11218 A37 2.10599 0.00093 -0.00195 0.00000 -0.00665 2.09934 A38 2.07271 -0.00017 0.00729 0.00000 0.00918 2.08189 A39 2.10384 -0.00080 -0.00624 0.00000 -0.00462 2.09922 A40 1.31905 0.04480 0.13549 0.00000 0.15517 1.47422 A41 1.97662 -0.01607 0.01945 0.00000 -0.01279 1.96382 A42 1.42836 -0.00592 -0.01533 0.00000 -0.01068 1.41768 A43 2.12665 0.00737 0.04978 0.00000 0.04035 2.16700 A44 2.06578 -0.00149 -0.01031 0.00000 -0.01227 2.05352 A45 2.09065 -0.00626 -0.03555 0.00000 -0.04212 2.04853 D1 -0.02481 -0.00087 -0.04970 0.00000 -0.04724 -0.07205 D2 -3.04975 0.01093 0.18365 0.00000 0.13754 -2.91220 D3 3.11714 -0.00276 -0.04890 0.00000 -0.03289 3.08425 D4 0.09220 0.00905 0.18445 0.00000 0.15189 0.24410 D5 0.02530 0.00166 0.05059 0.00000 0.04530 0.07060 D6 -3.11662 0.00339 0.04985 0.00000 0.03200 -3.08462 D7 0.01391 -0.00012 0.02796 0.00000 0.02841 0.04232 D8 -3.10577 -0.00479 0.07174 0.00000 0.07886 -3.02692 D9 3.01365 -0.01177 -0.25578 0.00000 -0.26399 2.74966 D10 -0.10603 -0.01644 -0.21201 0.00000 -0.21355 -0.31958 D11 3.04391 -0.01719 -0.55265 0.00000 -0.54072 2.50319 D12 0.05575 -0.00308 -0.24573 0.00000 -0.24830 -0.19254 D13 0.00125 0.00108 0.00234 0.00000 -0.00225 -0.00100 D14 3.13016 -0.00281 -0.02276 0.00000 -0.02141 3.10875 D15 3.12369 0.00486 -0.03591 0.00000 -0.04172 3.08197 D16 -0.03058 0.00097 -0.06101 0.00000 -0.06088 -0.09146 D17 0.43787 -0.00145 0.18846 0.00000 0.22109 0.65896 D18 -2.67933 -0.00649 0.23718 0.00000 0.27601 -2.40332 D19 -0.01694 -0.00157 -0.03378 0.00000 -0.02683 -0.04377 D20 3.13626 0.00200 -0.01080 0.00000 -0.00917 3.12709 D21 0.87554 0.00958 0.31420 0.00000 0.31594 1.19148 D22 -1.22574 0.00516 0.31691 0.00000 0.28240 -0.94333 D23 2.97021 0.00653 0.27724 0.00000 0.26810 -3.04488 D24 -1.44697 -0.01358 -0.10825 0.00000 -0.09978 -1.54675 D25 0.62733 0.01100 -0.01192 0.00000 0.00387 0.63120 D26 2.70401 0.00054 -0.05533 0.00000 -0.04683 2.65717 D27 -0.72544 0.01412 0.01969 0.00000 0.01689 -0.70854 D28 1.35360 0.00756 -0.02053 0.00000 -0.02309 1.33051 D29 -2.88946 0.00836 0.00907 0.00000 0.00811 -2.88135 D30 1.36294 0.01539 -0.00268 0.00000 -0.00261 1.36033 D31 -2.84121 0.00884 -0.04290 0.00000 -0.04260 -2.88380 D32 -0.80109 0.00964 -0.01330 0.00000 -0.01140 -0.81248 D33 -2.89859 0.00587 -0.01001 0.00000 -0.01080 -2.90938 D34 -0.81955 -0.00069 -0.05023 0.00000 -0.05078 -0.87033 D35 1.22057 0.00011 -0.02063 0.00000 -0.01958 1.20100 D36 2.34212 -0.02777 -0.06547 0.00000 -0.06979 2.27233 D37 0.44550 -0.03385 -0.15577 0.00000 -0.15468 0.29082 D38 -2.68063 -0.00523 0.01203 0.00000 0.01489 -2.66574 D39 0.26818 -0.01160 0.00869 0.00000 0.00537 0.27355 D40 -1.62844 -0.01768 -0.08161 0.00000 -0.07952 -1.70796 D41 1.52861 0.01094 0.08620 0.00000 0.09005 1.61867 D42 -1.76615 -0.01447 -0.01397 0.00000 -0.01889 -1.78504 D43 2.62041 -0.02055 -0.10427 0.00000 -0.10378 2.51663 D44 -0.50572 0.00807 0.06353 0.00000 0.06579 -0.43993 D45 -0.81166 0.00429 -0.07138 0.00000 -0.07341 -0.88507 D46 0.60773 0.02395 0.16632 0.00000 0.16976 0.77749 D47 -2.67461 0.00229 0.02372 0.00000 0.03020 -2.64440 D48 -2.93417 -0.00058 -0.09572 0.00000 -0.09971 -3.03387 D49 -1.51478 0.01908 0.14198 0.00000 0.14347 -1.37131 D50 1.48607 -0.00258 -0.00062 0.00000 0.00391 1.48998 D51 1.33120 0.00096 -0.08461 0.00000 -0.08958 1.24162 D52 2.75059 0.02063 0.15308 0.00000 0.15359 2.90418 D53 -0.53175 -0.00103 0.01049 0.00000 0.01404 -0.51771 D54 1.49329 0.00396 0.06921 0.00000 0.05082 1.54411 D55 -1.65198 0.01226 0.10270 0.00000 0.08474 -1.56725 D56 -0.11192 -0.02661 -0.15532 0.00000 -0.15150 -0.26341 D57 3.02600 -0.01831 -0.12182 0.00000 -0.11758 2.90842 D58 -3.10803 -0.00385 -0.00629 0.00000 -0.00299 -3.11102 D59 0.02988 0.00445 0.02721 0.00000 0.03093 0.06081 D60 -0.24114 0.00566 -0.00154 0.00000 -0.00879 -0.24993 D61 2.93893 0.00690 0.03293 0.00000 0.03193 2.97085 D62 2.90407 -0.00250 -0.03429 0.00000 -0.04243 2.86164 D63 -0.19905 -0.00127 0.00018 0.00000 -0.00171 -0.20076 D64 -1.46856 -0.02115 -0.02893 0.00000 -0.03354 -1.50210 D65 0.04995 0.02782 0.16607 0.00000 0.17456 0.22451 D66 -3.10732 -0.00115 -0.00513 0.00000 0.00569 -3.10163 D67 1.63388 -0.02239 -0.06386 0.00000 -0.07436 1.55951 D68 -3.13080 0.02658 0.13115 0.00000 0.13374 -2.99706 D69 -0.00488 -0.00239 -0.04006 0.00000 -0.03513 -0.04002 Item Value Threshold Converged? Maximum Force 0.043374 0.000450 NO RMS Force 0.012757 0.000300 NO Maximum Displacement 0.896296 0.001800 NO RMS Displacement 0.194283 0.001200 NO Predicted change in Energy=-7.245697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344090 1.216536 0.374332 2 6 0 0.544574 -0.001559 0.069275 3 6 0 -0.793841 0.352662 0.207960 4 6 0 -0.808959 1.810196 0.540954 5 8 0 0.495748 2.296031 0.596613 6 1 0 1.122572 -0.835045 0.116742 7 1 0 -1.666152 -0.149109 0.184330 8 8 0 -1.759752 2.530421 0.714523 9 8 0 2.544433 1.327385 0.422581 10 6 0 -1.205776 -1.960881 -0.620264 11 6 0 0.016702 -2.825786 -0.476046 12 6 0 0.979898 -2.248045 0.556294 13 6 0 0.550756 -1.772858 1.755712 14 6 0 -0.830113 -1.526600 1.896411 15 6 0 -1.633522 -1.479647 0.800189 16 1 0 -0.189069 -3.838179 -0.101171 17 1 0 0.473094 -2.943495 -1.465562 18 1 0 -0.897612 -1.161047 -1.207547 19 1 0 -2.034917 -2.427268 -1.167183 20 1 0 1.241942 -1.562508 2.565991 21 1 0 -1.231856 -1.301717 2.879363 22 1 0 -2.687949 -1.247880 0.960391 23 1 0 2.033377 -2.483771 0.399167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488637 0.000000 3 C 2.311862 1.391424 0.000000 4 C 2.239601 2.310193 1.495165 0.000000 5 O 1.390827 2.357836 2.364482 1.393340 0.000000 6 H 2.079521 1.015399 2.256459 3.302737 3.229059 7 H 3.310988 2.218630 1.006608 2.168142 3.289757 8 O 3.387603 3.483847 2.435616 1.205345 2.270710 9 O 1.206416 2.427004 3.484282 3.390038 2.272811 10 C 4.193688 2.716273 2.491612 3.965718 4.743130 11 C 4.338833 2.924428 3.350728 4.817503 5.254816 12 C 3.488420 2.339529 3.167202 4.435039 4.569974 13 C 3.387339 2.445733 2.953187 4.020291 4.231122 14 C 3.816893 2.748443 2.526620 3.601655 4.249693 15 C 4.039421 2.731864 2.100751 3.401496 4.339467 16 H 5.303473 3.909852 4.245523 5.718456 6.211636 17 H 4.631383 3.319010 3.907743 5.316705 5.630783 18 H 3.630492 2.248242 2.075030 3.448682 4.140995 19 H 5.203005 3.750556 3.340554 4.730413 5.641347 20 H 3.540747 3.025967 3.656857 4.436452 4.395859 21 H 4.387741 3.569693 3.172573 3.915482 4.597755 22 H 4.761738 3.577235 2.591434 3.613635 4.777820 23 H 3.764042 2.913201 4.009374 5.151421 5.024918 6 7 8 9 10 6 H 0.000000 7 H 2.872640 0.000000 8 O 4.471186 2.733084 0.000000 9 O 2.606018 4.468313 4.478676 0.000000 10 C 2.689218 2.035150 4.718087 5.095516 0.000000 11 C 2.353167 3.229968 5.767339 4.944267 1.504431 12 C 1.486651 3.397863 5.510396 3.905041 2.498785 13 C 1.972990 3.165515 4.994070 3.919628 2.960747 14 C 2.731016 2.351098 4.326720 4.658858 2.581352 15 C 2.911815 1.466519 4.012969 5.047506 1.559564 16 H 3.284312 3.984034 6.609953 5.867657 2.197134 17 H 2.714971 3.886787 6.300963 5.108419 2.121006 18 H 2.437450 1.884674 4.250245 4.549427 1.039039 19 H 3.762097 2.674431 5.309917 6.131493 1.097320 20 H 2.557787 4.015846 5.402793 3.826508 4.037605 21 H 3.659671 2.963160 4.432887 5.216158 3.561259 22 H 3.924569 1.689271 3.898405 5.856538 2.281157 23 H 1.904633 4.379876 6.295189 3.845339 3.435807 11 12 13 14 15 11 C 0.000000 12 C 1.525535 0.000000 13 C 2.524800 1.359621 0.000000 14 C 2.834349 2.364854 1.409695 0.000000 15 C 2.482761 2.734937 2.402097 1.359917 0.000000 16 H 1.099006 2.080209 2.874180 3.121646 2.908878 17 H 1.096035 2.197363 3.428270 3.874120 3.422618 18 H 2.035293 2.796023 3.354548 3.126139 2.161961 19 H 2.201279 3.477299 3.956928 3.412971 2.220284 20 H 3.514410 2.139512 1.085605 2.177852 3.375384 21 H 3.891073 3.344255 2.159230 1.085433 2.125078 22 H 3.445036 3.823182 3.375996 2.098898 1.091420 23 H 2.224848 1.090905 2.131614 3.370088 3.822987 16 17 18 19 20 16 H 0.000000 17 H 1.760819 0.000000 18 H 2.982136 2.263300 0.000000 19 H 2.556210 2.577915 1.702471 0.000000 20 H 3.786849 4.330321 4.356427 5.042045 0.000000 21 H 4.050263 4.947794 4.102968 4.276250 2.507169 22 H 3.752461 4.330422 2.812971 2.518726 4.256875 23 H 2.650288 2.474478 3.594694 4.359778 2.483994 21 22 23 21 H 0.000000 22 H 2.409472 0.000000 23 H 4.267362 4.912567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558470 1.232572 -0.181981 2 6 0 -0.247672 0.575607 -0.439365 3 6 0 -0.459411 -0.795608 -0.334497 4 6 0 -1.920189 -0.974828 -0.070815 5 8 0 -2.547753 0.268207 -0.021607 6 1 0 0.514613 1.239771 -0.345337 7 1 0 0.135256 -1.607710 -0.345487 8 8 0 -2.539315 -2.001142 0.056547 9 8 0 -1.801940 2.412732 -0.123815 10 6 0 1.920563 -0.939105 -1.057866 11 6 0 2.639197 0.367323 -0.857557 12 6 0 1.913276 1.243624 0.158509 13 6 0 1.433779 0.744219 1.328657 14 6 0 1.333792 -0.657503 1.440089 15 6 0 1.424854 -1.441698 0.332787 16 1 0 3.649910 0.266103 -0.438000 17 1 0 2.751204 0.851270 -1.834564 18 1 0 1.119384 -0.709263 -1.678259 19 1 0 2.499179 -1.702864 -1.592643 20 1 0 1.112497 1.393998 2.136804 21 1 0 1.109691 -1.098656 2.406178 22 1 0 1.302687 -2.517732 0.468517 23 1 0 2.039338 2.319091 0.026024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3141651 0.7140326 0.5590052 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.7202916802 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986596. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.508790132 A.U. after 16 cycles Convg = 0.2724D-08 -V/T = 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655520 -0.005559665 0.000189556 2 6 -0.034716690 0.123881958 -0.019401696 3 6 0.099405981 0.087254745 -0.011022453 4 6 -0.005155343 0.006525539 0.004040835 5 8 -0.005128210 -0.002090360 0.001310952 6 1 0.021993526 -0.013614908 -0.042315406 7 1 -0.047320572 0.018329606 -0.030833019 8 8 0.001830529 -0.003301488 -0.000652034 9 8 -0.002085939 0.000864583 -0.000160908 10 6 -0.022407444 -0.035954869 0.030870035 11 6 0.014888745 -0.004658879 0.001987856 12 6 0.008847350 -0.068053201 0.029954861 13 6 0.009990620 -0.039004185 0.015301006 14 6 -0.022936738 -0.021665406 0.016490491 15 6 -0.019937209 -0.067779126 0.021937385 16 1 -0.004124232 -0.000160070 -0.001023264 17 1 0.005386217 -0.001124467 0.002671947 18 1 -0.000204532 0.027873838 -0.024169683 19 1 0.000702514 -0.006365100 0.006541290 20 1 0.001130451 0.001018686 -0.001217472 21 1 -0.001828573 0.003671258 -0.000931381 22 1 -0.000697808 -0.004066854 -0.000795049 23 1 0.000711837 0.003978364 0.001226152 ------------------------------------------------------------------- Cartesian Forces: Max 0.123881958 RMS 0.029354551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081123476 RMS 0.013406776 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01627 -0.00536 0.00118 0.00712 0.00856 Eigenvalues --- 0.01044 0.01302 0.01387 0.01468 0.01599 Eigenvalues --- 0.01654 0.02189 0.02455 0.03561 0.03663 Eigenvalues --- 0.04122 0.04902 0.05145 0.05577 0.05768 Eigenvalues --- 0.05888 0.06309 0.07073 0.07725 0.08309 Eigenvalues --- 0.08871 0.09817 0.11269 0.11296 0.11843 Eigenvalues --- 0.12266 0.15550 0.15795 0.16197 0.17978 Eigenvalues --- 0.18896 0.20717 0.21520 0.22534 0.23847 Eigenvalues --- 0.24229 0.26123 0.26800 0.28780 0.30450 Eigenvalues --- 0.31829 0.32185 0.32553 0.33316 0.33885 Eigenvalues --- 0.34866 0.35729 0.35852 0.35941 0.36035 Eigenvalues --- 0.46256 0.50143 0.53986 0.54772 0.93408 Eigenvalues --- 0.945491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.31498895D-02 EMin=-1.62726341D-02 Quartic linear search produced a step of 0.63491. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.13077168 RMS(Int)= 0.08127709 Iteration 2 RMS(Cart)= 0.12542918 RMS(Int)= 0.03838996 Iteration 3 RMS(Cart)= 0.06618416 RMS(Int)= 0.01822175 Iteration 4 RMS(Cart)= 0.00366293 RMS(Int)= 0.01804366 Iteration 5 RMS(Cart)= 0.00004413 RMS(Int)= 0.01804361 Iteration 6 RMS(Cart)= 0.00000315 RMS(Int)= 0.01804361 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01804361 Iteration 1 RMS(Cart)= 0.00543592 RMS(Int)= 0.00264771 Iteration 2 RMS(Cart)= 0.00194275 RMS(Int)= 0.00293578 Iteration 3 RMS(Cart)= 0.00075122 RMS(Int)= 0.00318453 Iteration 4 RMS(Cart)= 0.00032179 RMS(Int)= 0.00330690 Iteration 5 RMS(Cart)= 0.00015065 RMS(Int)= 0.00336453 Iteration 6 RMS(Cart)= 0.00007445 RMS(Int)= 0.00339203 Iteration 7 RMS(Cart)= 0.00003776 RMS(Int)= 0.00340541 Iteration 8 RMS(Cart)= 0.00001936 RMS(Int)= 0.00341202 Iteration 9 RMS(Cart)= 0.00000996 RMS(Int)= 0.00341534 Iteration 10 RMS(Cart)= 0.00000513 RMS(Int)= 0.00341701 Iteration 11 RMS(Cart)= 0.00000265 RMS(Int)= 0.00341787 Iteration 12 RMS(Cart)= 0.00000136 RMS(Int)= 0.00341830 Iteration 13 RMS(Cart)= 0.00000070 RMS(Int)= 0.00341852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81312 -0.00343 -0.00205 0.01315 0.00923 2.82235 R2 2.62828 0.00378 -0.00229 -0.00693 -0.00160 2.62668 R3 2.27980 -0.00200 0.00695 -0.00810 -0.00115 2.27865 R4 2.62941 -0.01388 0.04649 -0.03620 0.01344 2.64285 R5 1.91883 0.04115 -0.04858 0.17367 0.18543 2.10426 R6 4.42107 0.07525 0.00000 0.00000 0.00000 4.42107 R7 2.82545 -0.00035 0.00271 -0.01604 -0.01671 2.80875 R8 1.90221 0.05226 -0.05849 0.14314 0.10901 2.01123 R9 3.96984 0.08112 0.00000 0.00000 0.00000 3.96984 R10 2.63303 -0.00352 -0.00075 -0.00357 0.00104 2.63407 R11 2.27777 -0.00351 0.00607 -0.00914 -0.00307 2.27471 R12 2.80936 0.03996 0.15052 0.04823 0.25020 3.05956 R13 2.77132 0.04607 0.14400 0.00207 0.17669 2.94801 R14 2.84296 0.01059 -0.02673 0.04848 0.03706 2.88002 R15 2.94715 -0.00901 0.03810 -0.05933 -0.01838 2.92877 R16 1.96350 0.03507 -0.05169 0.11494 0.06327 2.02676 R17 2.07363 -0.00109 0.00074 -0.00496 -0.00421 2.06942 R18 2.88284 -0.00100 0.01077 -0.02335 -0.01207 2.87077 R19 2.07682 0.00057 -0.00374 0.00467 0.00094 2.07776 R20 2.07121 -0.00005 -0.00024 -0.00084 -0.00107 2.07014 R21 2.56931 0.00621 0.01211 -0.01228 -0.00988 2.55943 R22 2.06151 -0.00035 0.00241 0.00091 0.00332 2.06483 R23 2.66394 0.02071 -0.04871 0.03913 -0.02960 2.63434 R24 2.05150 0.00000 -0.00174 0.00306 0.00133 2.05283 R25 2.56987 0.00900 0.01151 -0.02258 -0.01858 2.55129 R26 2.05117 0.00059 -0.00186 0.00305 0.00119 2.05236 R27 2.06248 -0.00030 0.00282 -0.00339 -0.00057 2.06192 A1 1.91798 -0.00178 0.01767 -0.01205 -0.00039 1.91759 A2 2.23668 0.00204 -0.01198 -0.00019 -0.00932 2.22736 A3 2.12843 -0.00024 -0.00575 0.01189 0.00813 2.13656 A4 1.86281 0.00031 -0.01160 -0.00157 -0.01344 1.84937 A5 1.93517 0.00613 -0.08174 -0.15092 -0.18209 1.75308 A6 2.42167 -0.00824 0.05801 0.10048 0.05429 2.47596 A7 1.85469 0.00546 -0.01334 0.01435 0.00619 1.86088 A8 2.35228 0.00033 0.03630 0.02313 0.02235 2.37463 A9 2.07419 -0.00568 -0.02412 -0.04158 -0.03984 2.03435 A10 1.91701 -0.00434 0.01672 -0.00879 0.00088 1.91789 A11 2.24277 0.00043 -0.00916 -0.00011 -0.00578 2.23699 A12 2.12297 0.00390 -0.00779 0.00944 0.00521 2.12818 A13 1.86935 0.00033 -0.01107 0.00535 -0.00091 1.86844 A14 2.40293 -0.00019 -0.14377 -0.24740 -0.36861 2.03432 A15 2.00768 -0.00071 -0.07203 -0.09370 -0.17903 1.82865 A16 1.88910 0.00231 -0.02827 0.04111 0.01123 1.90033 A17 1.82940 0.00004 -0.03461 0.03182 -0.00568 1.82373 A18 2.00141 0.00089 0.03552 -0.04125 -0.00158 1.99982 A19 1.93758 -0.00117 0.01885 -0.01113 0.00573 1.94331 A20 1.95828 -0.00224 0.01012 -0.03347 -0.02219 1.93609 A21 1.84374 0.00015 -0.00232 0.01595 0.01393 1.85767 A22 1.93928 0.00455 -0.00772 -0.02528 -0.05591 1.88336 A23 1.99342 -0.00462 0.03533 -0.02076 0.02574 2.01915 A24 1.88974 0.00305 -0.01200 0.03853 0.02730 1.91704 A25 1.80931 0.00041 -0.03433 0.03906 0.01186 1.82117 A26 1.97002 -0.00463 0.01519 -0.02985 -0.00597 1.96405 A27 1.86188 0.00062 0.00503 -0.00373 -0.00256 1.85932 A28 1.79309 -0.00206 0.05847 -0.01973 -0.00252 1.79056 A29 1.52972 0.01772 0.09862 0.15062 0.25445 1.78417 A30 1.64097 -0.00755 -0.07903 -0.10569 -0.15812 1.48285 A31 2.12945 -0.00654 0.00946 -0.06581 -0.05772 2.07174 A32 2.01575 0.00235 -0.02207 0.03150 0.01534 2.03110 A33 2.10295 0.00172 -0.00407 0.02556 0.00746 2.11041 A34 2.04686 0.00025 -0.02502 0.04353 0.02073 2.06758 A35 2.12375 -0.00146 0.00683 -0.01737 -0.01119 2.11256 A36 2.11218 0.00104 0.01794 -0.02575 -0.01007 2.10210 A37 2.09934 -0.00285 -0.00422 -0.00031 -0.01547 2.08387 A38 2.08189 0.00373 0.00583 0.00341 0.01287 2.09476 A39 2.09922 -0.00104 -0.00293 -0.00635 -0.00681 2.09241 A40 1.47422 -0.00132 0.09852 -0.03610 0.08443 1.55865 A41 1.96382 0.00977 -0.00812 0.05797 0.01960 1.98342 A42 1.41768 0.00121 -0.00678 0.01596 0.01619 1.43387 A43 2.16700 0.00074 0.02562 -0.05484 -0.03608 2.13092 A44 2.05352 -0.00135 -0.00779 0.02361 0.01872 2.07224 A45 2.04853 -0.00124 -0.02674 0.02636 -0.01158 2.03695 D1 -0.07205 -0.00030 -0.02999 -0.03784 -0.06945 -0.14150 D2 -2.91220 0.00574 0.08733 0.05427 0.11434 -2.79786 D3 3.08425 -0.00199 -0.02088 -0.00969 -0.02261 3.06164 D4 0.24410 0.00404 0.09644 0.08242 0.16118 0.40528 D5 0.07060 0.00005 0.02876 0.02736 0.05514 0.12574 D6 -3.08462 0.00165 0.02032 0.00117 0.01102 -3.07360 D7 0.04232 0.00056 0.01804 0.03162 0.05367 0.09599 D8 -3.02692 -0.00117 0.05007 0.10614 0.17066 -2.85626 D9 2.74966 -0.00300 -0.16761 -0.18561 -0.34923 2.40042 D10 -0.31958 -0.00474 -0.13558 -0.11109 -0.23225 -0.55182 D11 2.50319 -0.00839 -0.34331 -0.46709 -0.78146 1.72173 D12 -0.19254 -0.00365 -0.15765 -0.27050 -0.41463 -0.60717 D13 -0.00100 -0.00044 -0.00143 -0.01632 -0.02323 -0.02423 D14 3.10875 -0.00058 -0.01359 0.00341 -0.00866 3.10009 D15 3.08197 0.00116 -0.02649 -0.07396 -0.11115 2.97082 D16 -0.09146 0.00103 -0.03865 -0.05424 -0.09658 -0.18804 D17 0.65896 0.00514 0.14037 0.26243 0.43957 1.09854 D18 -2.40332 0.00286 0.17524 0.34199 0.56328 -1.84003 D19 -0.04377 0.00023 -0.01704 -0.00797 -0.02075 -0.06452 D20 3.12709 0.00042 -0.00582 -0.02592 -0.03402 3.09307 D21 1.19148 0.00502 0.20060 0.25247 0.42484 1.61632 D22 -0.94333 0.00767 0.17930 0.28572 0.40421 -0.53913 D23 -3.04488 0.00488 0.17022 0.25078 0.40133 -2.64355 D24 -1.54675 0.00089 -0.06335 -0.03383 -0.07202 -1.61877 D25 0.63120 0.00279 0.00246 -0.09986 -0.06695 0.56425 D26 2.65717 0.00222 -0.02973 -0.06335 -0.07215 2.58503 D27 -0.70854 0.00083 0.01073 -0.08488 -0.07290 -0.78144 D28 1.33051 0.00149 -0.01466 -0.06626 -0.08066 1.24985 D29 -2.88135 0.00152 0.00515 -0.05717 -0.04692 -2.92827 D30 1.36033 0.00061 -0.00166 -0.06150 -0.06381 1.29651 D31 -2.88380 0.00127 -0.02704 -0.04289 -0.07158 -2.95538 D32 -0.81248 0.00129 -0.00724 -0.03379 -0.03784 -0.85032 D33 -2.90938 0.00128 -0.00685 -0.04305 -0.05132 -2.96071 D34 -0.87033 0.00193 -0.03224 -0.02443 -0.05909 -0.92942 D35 1.20100 0.00196 -0.01243 -0.01534 -0.02535 1.17564 D36 2.27233 -0.00242 -0.04431 0.05398 -0.00666 2.26566 D37 0.29082 -0.01359 -0.09821 0.01867 -0.08045 0.21036 D38 -2.66574 -0.00147 0.00945 0.04694 0.05596 -2.60978 D39 0.27355 -0.00316 0.00341 -0.00170 -0.00948 0.26408 D40 -1.70796 -0.01434 -0.05049 -0.03702 -0.08326 -1.79122 D41 1.61867 -0.00221 0.05718 -0.00874 0.05315 1.67182 D42 -1.78504 -0.00112 -0.01200 0.00739 -0.01630 -1.80134 D43 2.51663 -0.01229 -0.06589 -0.02792 -0.09009 2.42654 D44 -0.43993 -0.00017 0.04177 0.00035 0.04632 -0.39361 D45 -0.88507 -0.01079 -0.04661 -0.10745 -0.13543 -1.02050 D46 0.77749 0.00751 0.10778 0.04375 0.15147 0.92896 D47 -2.64440 -0.00174 0.01918 0.01477 0.04280 -2.60160 D48 -3.03387 -0.00797 -0.06330 -0.09302 -0.14322 3.10609 D49 -1.37131 0.01033 0.09109 0.05819 0.14368 -1.22763 D50 1.48998 0.00108 0.00248 0.02921 0.03501 1.52499 D51 1.24162 -0.00679 -0.05687 -0.09735 -0.14425 1.09737 D52 2.90418 0.01151 0.09752 0.05386 0.14265 3.04683 D53 -0.51771 0.00226 0.00892 0.02488 0.03398 -0.48373 D54 1.54411 -0.00349 0.03227 0.05824 0.04311 1.58722 D55 -1.56725 0.00262 0.05380 0.04352 0.05931 -1.50794 D56 -0.26341 -0.01157 -0.09619 -0.00662 -0.10234 -0.36576 D57 2.90842 -0.00545 -0.07465 -0.02134 -0.08614 2.82227 D58 -3.11102 -0.00187 -0.00190 0.02387 0.01086 -3.10016 D59 0.06081 0.00424 0.01964 0.00915 0.02706 0.08787 D60 -0.24993 0.00436 -0.00558 -0.05105 -0.06948 -0.31941 D61 2.97085 0.00668 0.02027 -0.00382 0.01833 2.98919 D62 2.86164 -0.00176 -0.02694 -0.03629 -0.08560 2.77603 D63 -0.20076 0.00056 -0.00109 0.01094 0.00221 -0.19855 D64 -1.50210 0.00255 -0.02129 0.07191 0.05603 -1.44606 D65 0.22451 0.00855 0.11083 0.03907 0.16208 0.38659 D66 -3.10163 -0.00355 0.00361 0.01063 0.03129 -3.07033 D67 1.55951 0.00042 -0.04721 0.02466 -0.03076 1.52875 D68 -2.99706 0.00642 0.08491 -0.00819 0.07528 -2.92178 D69 -0.04002 -0.00568 -0.02231 -0.03662 -0.05550 -0.09552 Item Value Threshold Converged? Maximum Force 0.035068 0.000450 NO RMS Force 0.007004 0.000300 NO Maximum Displacement 1.334776 0.001800 NO RMS Displacement 0.299019 0.001200 NO Predicted change in Energy=-7.089283D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371771 1.000148 0.503841 2 6 0 0.515715 0.112017 -0.338183 3 6 0 -0.806308 0.423391 -0.004698 4 6 0 -0.748620 1.580214 0.926748 5 8 0 0.579189 1.929286 1.167592 6 1 0 1.202250 -0.752807 -0.482013 7 1 0 -1.758072 -0.034247 -0.136744 8 8 0 -1.665354 2.183873 1.420856 9 8 0 2.574917 1.002306 0.583881 10 6 0 -1.218975 -2.093426 -0.632793 11 6 0 0.037254 -2.902746 -0.333466 12 6 0 0.971242 -2.029355 0.486691 13 6 0 0.496748 -1.450621 1.615542 14 6 0 -0.881903 -1.298525 1.755218 15 6 0 -1.670789 -1.371410 0.662024 16 1 0 -0.109853 -3.799920 0.284877 17 1 0 0.493455 -3.241141 -1.270173 18 1 0 -0.913614 -1.392076 -1.384561 19 1 0 -2.041701 -2.672544 -1.065189 20 1 0 1.172210 -1.072489 2.377668 21 1 0 -1.299164 -0.970602 2.702792 22 1 0 -2.734275 -1.178111 0.810939 23 1 0 2.041542 -2.203373 0.352208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493523 0.000000 3 C 2.309824 1.398538 0.000000 4 C 2.238612 2.313913 1.486325 0.000000 5 O 1.389981 2.360900 2.358301 1.393891 0.000000 6 H 2.018291 1.113526 2.376042 3.351640 3.209832 7 H 3.358011 2.287373 1.064295 2.180939 3.319569 8 O 3.386185 3.484804 2.422697 1.203722 2.273089 9 O 1.205807 2.425516 3.480553 3.390786 2.276607 10 C 4.192148 2.821334 2.626626 4.018586 4.759936 11 C 4.208872 3.052498 3.447154 4.722570 5.088752 12 C 3.055913 2.339529 3.068730 4.022507 4.035860 13 C 2.829808 2.501846 2.799116 3.348333 3.410458 14 C 3.453823 2.885359 2.463334 2.998544 3.591498 15 C 3.860891 2.825202 2.100751 3.103637 4.026486 16 H 5.028301 4.010335 4.290135 5.455810 5.837616 17 H 4.680502 3.480341 4.088961 5.441937 5.716936 18 H 3.809434 2.323830 2.282862 3.768804 4.446728 19 H 5.253791 3.850025 3.497950 4.870917 5.747279 20 H 2.801228 3.034779 3.439165 3.582121 3.290382 21 H 3.981600 3.703157 3.084903 3.156595 3.780794 22 H 4.658190 3.680672 2.635741 3.400676 4.556551 23 H 3.276299 2.857590 3.890696 4.736098 4.458945 6 7 8 9 10 6 H 0.000000 7 H 3.065786 0.000000 8 O 4.524174 2.711967 0.000000 9 O 2.469973 4.513151 4.480683 0.000000 10 C 2.771701 2.185614 4.765712 5.045540 0.000000 11 C 2.449800 3.389717 5.643599 4.746650 1.524043 12 C 1.619051 3.437772 5.057231 3.431062 2.460569 13 C 2.320434 3.187606 4.233454 3.376382 2.900330 14 C 3.105915 2.438359 3.585065 4.314564 2.539307 15 C 3.153703 1.560017 3.635367 4.864838 1.549836 16 H 3.405089 4.132152 6.286160 5.509879 2.232575 17 H 2.704698 4.078996 6.429064 5.077090 2.157759 18 H 2.387496 2.028265 4.606831 4.666656 1.072517 19 H 3.814276 2.811240 5.468715 6.126754 1.095090 20 H 2.877651 3.998345 4.423929 3.080590 3.977807 21 H 4.055551 3.024950 3.424641 4.836388 3.520410 22 H 4.165194 1.777499 3.580157 5.743979 2.284359 23 H 1.872025 4.402413 5.842175 3.257996 3.407827 11 12 13 14 15 11 C 0.000000 12 C 1.519145 0.000000 13 C 2.473546 1.354393 0.000000 14 C 2.789440 2.361656 1.394031 0.000000 15 C 2.500680 2.728362 2.369322 1.350084 0.000000 16 H 1.099504 2.084321 2.767280 3.002489 2.911429 17 H 1.095469 2.187071 3.396075 3.849463 3.451555 18 H 2.071491 2.731371 3.315594 3.141333 2.182259 19 H 2.215957 3.449616 3.888848 3.344810 2.194035 20 H 3.462399 2.128796 1.086309 2.158221 3.333981 21 H 3.839017 3.344667 2.153563 1.086064 2.112696 22 H 3.459104 3.815836 3.340832 2.082652 1.091120 23 H 2.230793 1.092662 2.132846 3.366559 3.817007 16 17 18 19 20 16 H 0.000000 17 H 1.759089 0.000000 18 H 3.038218 2.326364 0.000000 19 H 2.612602 2.606211 1.736139 0.000000 20 H 3.669105 4.297732 4.313602 4.974199 0.000000 21 H 3.907149 4.914599 4.127075 4.200672 2.494749 22 H 3.746760 4.359514 2.860212 2.496567 4.210275 23 H 2.679924 2.470962 3.522430 4.347643 2.477322 21 22 23 21 H 0.000000 22 H 2.383633 0.000000 23 H 4.266765 4.906120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422629 1.224064 -0.257385 2 6 0 -0.250067 0.600328 -0.940513 3 6 0 -0.410493 -0.781351 -0.795137 4 6 0 -1.733730 -0.990285 -0.151280 5 8 0 -2.333522 0.240531 0.110017 6 1 0 0.504612 1.411171 -0.826796 7 1 0 0.210664 -1.639714 -0.895637 8 8 0 -2.274861 -2.031793 0.115902 9 8 0 -1.633809 2.398338 -0.082873 10 6 0 2.215241 -0.769379 -0.862521 11 6 0 2.730778 0.543608 -0.285465 12 6 0 1.564661 1.248548 0.386125 13 6 0 0.841282 0.572918 1.310585 14 6 0 0.884832 -0.820391 1.299767 15 6 0 1.314672 -1.461395 0.192032 16 1 0 3.486717 0.451469 0.507614 17 1 0 3.184370 1.146199 -1.079940 18 1 0 1.651301 -0.479338 -1.727473 19 1 0 2.997097 -1.449702 -1.216193 20 1 0 0.206136 1.098248 2.018176 21 1 0 0.432796 -1.384473 2.110329 22 1 0 1.266245 -2.551347 0.206260 23 1 0 1.590333 2.340901 0.382041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3295919 0.8167995 0.6155620 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.0529513651 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986158. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.559603507 A.U. after 17 cycles Convg = 0.4145D-08 -V/T = 2.0079 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001465802 0.007022071 -0.012774180 2 6 0.007860438 0.030331863 0.012211750 3 6 0.043360048 0.031021790 -0.017772558 4 6 -0.006328235 0.007018849 -0.000079370 5 8 -0.005044580 -0.003164119 0.002379622 6 1 -0.024935993 0.019562619 -0.043403334 7 1 -0.007828630 0.032994226 -0.035858048 8 8 0.000967567 -0.001335645 0.000932539 9 8 -0.002170383 0.000709206 0.003956572 10 6 -0.008320753 -0.013524051 0.016073317 11 6 0.007151534 0.003180806 -0.002983172 12 6 0.015048772 -0.043109876 0.019654732 13 6 0.020296343 -0.023447967 0.027519724 14 6 -0.009923234 -0.011284874 0.036932080 15 6 -0.020301093 -0.048843045 0.005034408 16 1 -0.006799040 0.000435235 -0.002107274 17 1 0.001676577 0.001109553 0.000541074 18 1 -0.006078331 0.009278555 -0.011652821 19 1 0.000861479 -0.004117654 0.004343878 20 1 0.000513407 0.000396299 -0.000546070 21 1 -0.000404499 0.003305528 -0.000990099 22 1 -0.000594699 -0.001452666 -0.003812919 23 1 -0.000472497 0.003913299 0.002400150 ------------------------------------------------------------------- Cartesian Forces: Max 0.048843045 RMS 0.016840425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044367661 RMS 0.009094557 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.08D-02 DEPred=-7.09D-02 R= 7.17D-01 SS= 1.41D+00 RLast= 1.68D+00 DXNew= 8.4853D-01 5.0399D+00 Trust test= 7.17D-01 RLast= 1.68D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.26576 -0.00442 0.00101 0.00756 0.00871 Eigenvalues --- 0.01066 0.01304 0.01326 0.01430 0.01480 Eigenvalues --- 0.01625 0.01693 0.02226 0.02537 0.03641 Eigenvalues --- 0.03730 0.04248 0.04833 0.05162 0.05576 Eigenvalues --- 0.06012 0.06422 0.06853 0.07486 0.08004 Eigenvalues --- 0.08921 0.09241 0.11003 0.11423 0.11708 Eigenvalues --- 0.12175 0.13882 0.15698 0.15984 0.17415 Eigenvalues --- 0.19146 0.21427 0.21925 0.22671 0.23675 Eigenvalues --- 0.24080 0.25893 0.26608 0.28611 0.30339 Eigenvalues --- 0.31341 0.32245 0.32619 0.33300 0.33889 Eigenvalues --- 0.35443 0.35729 0.35855 0.35933 0.36523 Eigenvalues --- 0.45592 0.49923 0.53632 0.56619 0.93400 Eigenvalues --- 0.945311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.71734321D-01 EMin=-2.65756210D-01 Mixed 2 eigenvectors in step. Raw Step.Grad= 2.69D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.04D-03. Quartic linear search produced a step of 0.14284. Iteration 1 RMS(Cart)= 0.05636309 RMS(Int)= 0.00506498 Iteration 2 RMS(Cart)= 0.00418932 RMS(Int)= 0.00331909 Iteration 3 RMS(Cart)= 0.00003626 RMS(Int)= 0.00331900 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00331900 Iteration 1 RMS(Cart)= 0.00133163 RMS(Int)= 0.00059632 Iteration 2 RMS(Cart)= 0.00045920 RMS(Int)= 0.00066023 Iteration 3 RMS(Cart)= 0.00016917 RMS(Int)= 0.00071227 Iteration 4 RMS(Cart)= 0.00006926 RMS(Int)= 0.00073651 Iteration 5 RMS(Cart)= 0.00003173 RMS(Int)= 0.00074749 Iteration 6 RMS(Cart)= 0.00001573 RMS(Int)= 0.00075262 Iteration 7 RMS(Cart)= 0.00000812 RMS(Int)= 0.00075510 Iteration 8 RMS(Cart)= 0.00000426 RMS(Int)= 0.00075634 Iteration 9 RMS(Cart)= 0.00000225 RMS(Int)= 0.00075696 Iteration 10 RMS(Cart)= 0.00000119 RMS(Int)= 0.00075729 Iteration 11 RMS(Cart)= 0.00000063 RMS(Int)= 0.00075746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82235 0.00128 0.00132 -0.02242 -0.02147 2.80089 R2 2.62668 0.00356 -0.00023 0.03078 0.03146 2.65814 R3 2.27865 -0.00189 -0.00016 0.00033 0.00017 2.27881 R4 2.64285 -0.00769 0.00192 0.00742 0.00945 2.65231 R5 2.10426 -0.00807 0.02649 -0.00294 0.03481 2.13906 R6 4.42107 0.03803 0.00000 0.00000 0.00000 4.42107 R7 2.80875 0.00028 -0.00239 0.02087 0.01815 2.82689 R8 2.01123 0.00885 0.01557 0.05432 0.07422 2.08544 R9 3.96984 0.04437 0.00000 0.00000 0.00000 3.96984 R10 2.63407 -0.00438 0.00015 -0.02463 -0.02385 2.61023 R11 2.27471 -0.00103 -0.00044 -0.00253 -0.00297 2.27173 R12 3.05956 0.03399 0.03574 0.10850 0.15459 3.21415 R13 2.94801 0.04231 0.02524 0.14324 0.17762 3.12563 R14 2.88002 -0.00051 0.00529 0.02808 0.03623 2.91625 R15 2.92877 -0.00983 -0.00263 -0.00567 -0.00783 2.92094 R16 2.02676 0.01251 0.00904 0.12501 0.13405 2.16081 R17 2.06942 -0.00018 -0.00060 -0.00301 -0.00361 2.06581 R18 2.87077 0.00467 -0.00172 -0.00997 -0.01208 2.85868 R19 2.07776 -0.00063 0.00013 0.00008 0.00022 2.07798 R20 2.07014 -0.00011 -0.00015 0.00040 0.00025 2.07038 R21 2.55943 0.01518 -0.00141 0.01580 0.01246 2.57189 R22 2.06483 -0.00139 0.00047 -0.00080 -0.00033 2.06450 R23 2.63434 0.02049 -0.00423 0.02766 0.02145 2.65578 R24 2.05283 0.00007 0.00019 -0.00338 -0.00319 2.04964 R25 2.55129 0.03430 -0.00265 0.03565 0.03356 2.58484 R26 2.05236 0.00029 0.00017 -0.00068 -0.00051 2.05186 R27 2.06192 -0.00019 -0.00008 0.00309 0.00301 2.06493 A1 1.91759 0.00004 -0.00006 0.00655 0.00569 1.92328 A2 2.22736 0.00373 -0.00133 0.00674 0.00565 2.23301 A3 2.13656 -0.00349 0.00116 -0.01208 -0.01066 2.12590 A4 1.84937 -0.00407 -0.00192 -0.00309 -0.00500 1.84437 A5 1.75308 0.01147 -0.02601 0.04969 0.03142 1.78450 A6 2.47596 -0.00461 0.00776 0.00594 -0.00112 2.47484 A7 1.86088 0.00766 0.00088 0.00357 0.00484 1.86572 A8 2.37463 0.00084 0.00319 0.11967 0.11665 2.49128 A9 2.03435 -0.00796 -0.00569 -0.10927 -0.11265 1.92170 A10 1.91789 -0.00476 0.00013 -0.00306 -0.00368 1.91421 A11 2.23699 0.00272 -0.00083 -0.01714 -0.01775 2.21924 A12 2.12818 0.00204 0.00074 0.01981 0.02093 2.14911 A13 1.86844 0.00167 -0.00013 0.00033 0.00052 1.86896 A14 2.03432 0.01044 -0.05265 -0.07359 -0.11937 1.91495 A15 1.82865 0.00092 -0.02557 -0.11265 -0.13164 1.69701 A16 1.90033 0.00374 0.00160 -0.04249 -0.04213 1.85820 A17 1.82373 0.00078 -0.00081 -0.01193 -0.01288 1.81085 A18 1.99982 -0.00054 -0.00023 0.04218 0.04263 2.04246 A19 1.94331 -0.00420 0.00082 -0.00038 -0.00010 1.94321 A20 1.93609 -0.00014 -0.00317 0.02690 0.02442 1.96051 A21 1.85767 0.00002 0.00199 -0.01594 -0.01395 1.84372 A22 1.88336 0.00392 -0.00799 0.03613 0.02413 1.90749 A23 2.01915 -0.00364 0.00368 -0.01353 -0.00791 2.01125 A24 1.91704 -0.00169 0.00390 0.00579 0.00968 1.92671 A25 1.82117 0.00101 0.00169 -0.03851 -0.03545 1.78572 A26 1.96405 -0.00112 -0.00085 0.00455 0.00460 1.96865 A27 1.85932 0.00149 -0.00037 0.00322 0.00215 1.86147 A28 1.79056 -0.01319 -0.00036 0.01732 0.00705 1.79761 A29 1.78417 0.01256 0.03635 0.07392 0.10898 1.89316 A30 1.48285 0.00232 -0.02259 -0.03199 -0.04851 1.43434 A31 2.07174 0.00210 -0.00824 0.02337 0.01331 2.08505 A32 2.03110 0.00215 0.00219 -0.02952 -0.02779 2.00331 A33 2.11041 -0.00531 0.00107 -0.02159 -0.02212 2.08829 A34 2.06758 -0.00520 0.00296 -0.04112 -0.03927 2.02832 A35 2.11256 0.00185 -0.00160 0.01032 0.00899 2.12155 A36 2.10210 0.00302 -0.00144 0.02919 0.02760 2.12971 A37 2.08387 -0.00892 -0.00221 -0.01721 -0.01979 2.06408 A38 2.09476 0.00444 0.00184 0.02654 0.02815 2.12292 A39 2.09241 0.00400 -0.00097 -0.00598 -0.00712 2.08529 A40 1.55865 -0.01431 0.01206 0.06310 0.07633 1.63498 A41 1.98342 0.01441 0.00280 0.03115 0.02512 2.00854 A42 1.43387 0.00378 0.00231 -0.02384 -0.01930 1.41457 A43 2.13092 0.00438 -0.00515 0.06270 0.05163 2.18256 A44 2.07224 -0.00502 0.00267 -0.03624 -0.03361 2.03863 A45 2.03695 -0.00090 -0.00165 -0.05494 -0.05804 1.97891 D1 -0.14150 0.00391 -0.00992 0.02848 0.01649 -0.12501 D2 -2.79786 0.00314 0.01633 -0.02479 -0.00882 -2.80668 D3 3.06164 -0.00111 -0.00323 0.00664 0.00268 3.06432 D4 0.40528 -0.00188 0.02302 -0.04662 -0.02263 0.38264 D5 0.12574 -0.00297 0.00788 -0.02620 -0.01660 0.10914 D6 -3.07360 0.00203 0.00157 -0.00497 -0.00314 -3.07674 D7 0.09599 -0.00246 0.00767 -0.01703 -0.00793 0.08806 D8 -2.85626 -0.00563 0.02438 -0.09898 -0.07654 -2.93280 D9 2.40042 0.00802 -0.04989 0.09680 0.05185 2.45227 D10 -0.55182 0.00484 -0.03317 0.01485 -0.01676 -0.56859 D11 1.72173 -0.00212 -0.11163 0.05231 -0.04979 1.67195 D12 -0.60717 -0.00863 -0.05923 -0.04546 -0.09954 -0.70671 D13 -0.02423 0.00064 -0.00332 0.00206 -0.00175 -0.02598 D14 3.10009 0.00052 -0.00124 -0.02334 -0.02206 3.07803 D15 2.97082 0.00380 -0.01588 0.09156 0.06706 3.03789 D16 -0.18804 0.00368 -0.01380 0.06617 0.04676 -0.14129 D17 1.09854 0.00383 0.06279 -0.02257 0.04762 1.14616 D18 -1.84003 -0.00087 0.08046 -0.12206 -0.03237 -1.87241 D19 -0.06452 0.00147 -0.00296 0.01646 0.01252 -0.05201 D20 3.09307 0.00156 -0.00486 0.04040 0.03229 3.12536 D21 1.61632 -0.00026 0.06068 0.01956 0.07639 1.69271 D22 -0.53913 -0.00236 0.05774 -0.04368 0.00585 -0.53328 D23 -2.64355 0.00229 0.05733 -0.01709 0.03814 -2.60541 D24 -1.61877 -0.00077 -0.01029 0.01933 0.01230 -1.60647 D25 0.56425 0.00087 -0.00956 0.13252 0.12822 0.69247 D26 2.58503 0.00231 -0.01031 0.06428 0.05711 2.64214 D27 -0.78144 0.00301 -0.01041 0.09423 0.08352 -0.69792 D28 1.24985 0.00483 -0.01152 0.06273 0.05072 1.30057 D29 -2.92827 0.00292 -0.00670 0.06191 0.05541 -2.87286 D30 1.29651 0.00036 -0.00912 0.06677 0.05772 1.35423 D31 -2.95538 0.00218 -0.01022 0.03527 0.02492 -2.93046 D32 -0.85032 0.00028 -0.00541 0.03445 0.02962 -0.82071 D33 -2.96071 0.00061 -0.00733 0.06143 0.05410 -2.90660 D34 -0.92942 0.00243 -0.00844 0.02993 0.02131 -0.90811 D35 1.17564 0.00052 -0.00362 0.02911 0.02600 1.20164 D36 2.26566 -0.00087 -0.00095 -0.03750 -0.03776 2.22790 D37 0.21036 -0.00982 -0.01149 -0.13972 -0.15243 0.05793 D38 -2.60978 -0.00401 0.00799 -0.02590 -0.01740 -2.62718 D39 0.26408 -0.00168 -0.00135 0.00209 0.00146 0.26554 D40 -1.79122 -0.01064 -0.01189 -0.10014 -0.11321 -1.90443 D41 1.67182 -0.00482 0.00759 0.01369 0.02182 1.69364 D42 -1.80134 0.00109 -0.00233 0.00481 0.00307 -1.79827 D43 2.42654 -0.00787 -0.01287 -0.09741 -0.11160 2.31494 D44 -0.39361 -0.00205 0.00662 0.01641 0.02343 -0.37018 D45 -1.02050 -0.00203 -0.01934 -0.07073 -0.08643 -1.10693 D46 0.92896 0.00541 0.02164 0.04255 0.06292 0.99188 D47 -2.60160 0.00140 0.00611 -0.03617 -0.02889 -2.63049 D48 3.10609 -0.00037 -0.02046 -0.05222 -0.06959 3.03650 D49 -1.22763 0.00708 0.02052 0.06106 0.07976 -1.14788 D50 1.52499 0.00307 0.00500 -0.01766 -0.01205 1.51294 D51 1.09737 -0.00218 -0.02061 -0.03594 -0.05406 1.04331 D52 3.04683 0.00526 0.02038 0.07734 0.09529 -3.14107 D53 -0.48373 0.00125 0.00485 -0.00138 0.00348 -0.48025 D54 1.58722 -0.01330 0.00616 -0.01215 -0.01210 1.57512 D55 -1.50794 -0.00509 0.00847 0.02674 0.03101 -1.47693 D56 -0.36576 -0.00657 -0.01462 -0.09406 -0.10905 -0.47481 D57 2.82227 0.00164 -0.01231 -0.05517 -0.06594 2.75633 D58 -3.10016 -0.00418 0.00155 -0.01048 -0.01201 -3.11217 D59 0.08787 0.00403 0.00386 0.02841 0.03110 0.11897 D60 -0.31941 0.00649 -0.00992 0.06390 0.05361 -0.26580 D61 2.98919 0.00930 0.00262 0.04168 0.04563 3.03482 D62 2.77603 -0.00170 -0.01223 0.02475 0.00976 2.78579 D63 -0.19855 0.00110 0.00032 0.00252 0.00178 -0.19677 D64 -1.44606 0.00972 0.00800 -0.08188 -0.07459 -1.52066 D65 0.38659 0.00440 0.02315 0.06513 0.09131 0.47791 D66 -3.07033 -0.00204 0.00447 -0.04384 -0.03632 -3.10666 D67 1.52875 0.00696 -0.00439 -0.05653 -0.06332 1.46543 D68 -2.92178 0.00165 0.01075 0.09049 0.10259 -2.81919 D69 -0.09552 -0.00480 -0.00793 -0.01849 -0.02505 -0.12057 Item Value Threshold Converged? Maximum Force 0.033125 0.000450 NO RMS Force 0.006864 0.000300 NO Maximum Displacement 0.219326 0.001800 NO RMS Displacement 0.054356 0.001200 NO Predicted change in Energy=-6.847116D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395374 1.009780 0.505941 2 6 0 0.567841 0.151152 -0.374263 3 6 0 -0.764660 0.434975 -0.036901 4 6 0 -0.733004 1.552945 0.956548 5 8 0 0.576870 1.898465 1.226285 6 1 0 1.265696 -0.713219 -0.591421 7 1 0 -1.800674 0.081816 -0.177681 8 8 0 -1.675444 2.120969 1.440612 9 8 0 2.597209 1.032814 0.602100 10 6 0 -1.271922 -2.145218 -0.639854 11 6 0 0.038628 -2.894814 -0.320361 12 6 0 0.947465 -1.991868 0.484075 13 6 0 0.501363 -1.467057 1.657896 14 6 0 -0.888616 -1.293699 1.771914 15 6 0 -1.644095 -1.351324 0.633090 16 1 0 -0.069394 -3.767360 0.340062 17 1 0 0.506860 -3.255345 -1.242921 18 1 0 -0.982956 -1.445614 -1.496904 19 1 0 -2.106787 -2.742490 -1.015761 20 1 0 1.188494 -1.123837 2.423701 21 1 0 -1.348329 -0.974945 2.702511 22 1 0 -2.707599 -1.171977 0.808643 23 1 0 2.015348 -2.176309 0.345748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482165 0.000000 3 C 2.300179 1.403540 0.000000 4 C 2.242335 2.329866 1.495927 0.000000 5 O 1.406629 2.369586 2.353114 1.381272 0.000000 6 H 2.046887 1.131944 2.397537 3.395071 3.255677 7 H 3.397526 2.377670 1.103570 2.142572 3.305156 8 O 3.396804 3.493748 2.419742 1.202150 2.273404 9 O 1.205895 2.418460 3.473888 3.389172 2.284891 10 C 4.287345 2.954418 2.697826 4.063907 4.822021 11 C 4.215376 3.092068 3.437021 4.691319 5.065308 12 C 3.034962 2.339529 3.015353 3.951316 3.977802 13 C 2.874192 2.598593 2.844797 3.337058 3.393925 14 C 3.482142 2.968996 2.505093 2.965201 3.554613 15 C 3.850889 2.857420 2.100751 3.060962 3.980665 16 H 4.999413 4.033741 4.276110 5.396858 5.771016 17 H 4.694600 3.516036 4.085304 5.430891 5.715211 18 H 3.961919 2.492982 2.390790 3.882429 4.586031 19 H 5.353526 3.992282 3.585492 4.922198 5.810959 20 H 2.876270 3.136784 3.507031 3.606917 3.307899 21 H 4.036330 3.795568 3.135749 3.133247 3.760601 22 H 4.656831 3.725378 2.659370 3.368397 4.515504 23 H 3.249799 2.833862 3.833232 4.672671 4.410028 6 7 8 9 10 6 H 0.000000 7 H 3.194665 0.000000 8 O 4.562027 2.606281 0.000000 9 O 2.499210 4.566599 4.488067 0.000000 10 C 2.914185 2.335137 4.763562 5.158732 0.000000 11 C 2.517643 3.501959 5.585441 4.777398 1.543214 12 C 1.700855 3.505760 4.970919 3.447359 2.492471 13 C 2.492369 3.326819 4.202336 3.428794 2.980620 14 C 3.250134 2.554371 3.519775 4.351103 2.586239 15 C 3.220790 1.654012 3.565093 4.865566 1.545693 16 H 3.460911 4.252240 6.201857 5.497373 2.244472 17 H 2.731792 4.194769 6.392852 5.114878 2.181773 18 H 2.532338 2.177625 4.672157 4.833840 1.143451 19 H 3.958743 2.961888 5.465625 6.244835 1.093178 20 H 3.043934 4.141970 4.438172 3.154973 4.059832 21 H 4.213267 3.101108 3.359178 4.900009 3.542144 22 H 4.237654 1.835032 3.508307 5.748456 2.259759 23 H 1.892326 4.464878 5.769513 3.271506 3.431985 11 12 13 14 15 11 C 0.000000 12 C 1.512751 0.000000 13 C 2.483167 1.360988 0.000000 14 C 2.793021 2.348863 1.405380 0.000000 15 C 2.474467 2.673702 2.380464 1.367841 0.000000 16 H 1.099620 2.051125 2.711798 2.973268 2.898755 17 H 1.095600 2.184725 3.407748 3.858061 3.430935 18 H 2.127925 2.819432 3.486606 3.273705 2.232233 19 H 2.260440 3.484450 3.946849 3.369579 2.206385 20 H 3.462432 2.138626 1.084623 2.183590 3.358809 21 H 3.840222 3.350561 2.180540 1.085796 2.124063 22 H 3.432868 3.759927 3.332527 2.061894 1.092715 23 H 2.206213 1.092487 2.125306 3.353499 3.762272 16 17 18 19 20 16 H 0.000000 17 H 1.760700 0.000000 18 H 3.098313 2.357792 0.000000 19 H 2.653222 2.673157 1.782240 0.000000 20 H 3.593334 4.295588 4.493315 5.030786 0.000000 21 H 3.874845 4.920202 4.241475 4.186290 2.556437 22 H 3.730376 4.345352 2.892199 2.481116 4.217851 23 H 2.622523 2.442074 3.594316 4.377929 2.471695 21 22 23 21 H 0.000000 22 H 2.339482 0.000000 23 H 4.279244 4.850689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470442 1.199260 -0.270233 2 6 0 -0.299530 0.641550 -0.987685 3 6 0 -0.392627 -0.751134 -0.840410 4 6 0 -1.685853 -1.029002 -0.141728 5 8 0 -2.323550 0.161696 0.147225 6 1 0 0.443241 1.494025 -0.934069 7 1 0 0.172364 -1.688808 -0.979763 8 8 0 -2.156915 -2.105331 0.112788 9 8 0 -1.741050 2.359190 -0.081773 10 6 0 2.305161 -0.746357 -0.853955 11 6 0 2.704834 0.619360 -0.256805 12 6 0 1.492651 1.258796 0.383624 13 6 0 0.818325 0.588746 1.357587 14 6 0 0.890643 -0.813969 1.310116 15 6 0 1.337590 -1.400874 0.158261 16 1 0 3.416336 0.574822 0.580420 17 1 0 3.162823 1.252488 -1.024748 18 1 0 1.767905 -0.471642 -1.825226 19 1 0 3.117113 -1.417526 -1.146022 20 1 0 0.192389 1.108427 2.074904 21 1 0 0.469278 -1.432880 2.096470 22 1 0 1.328919 -2.492892 0.196321 23 1 0 1.497239 2.351274 0.383167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3110999 0.8142378 0.6162888 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4863564256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.576065822 A.U. after 14 cycles Convg = 0.7911D-08 -V/T = 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004552463 0.010297566 -0.005096133 2 6 0.003919522 0.007889218 0.010639566 3 6 0.010238385 0.018028750 -0.011521513 4 6 -0.002488263 0.002375909 -0.006950966 5 8 0.001273695 -0.005039452 0.000277901 6 1 -0.031203298 0.027342728 -0.034556545 7 1 0.019028767 0.028343954 -0.033861371 8 8 -0.000612178 0.000907584 0.004027494 9 8 -0.004624740 0.000819979 0.003241641 10 6 0.022329719 0.019204260 -0.005980378 11 6 -0.003946254 0.002183770 -0.008154960 12 6 0.022268717 -0.036292518 0.022348502 13 6 0.004906849 -0.017217377 0.015616161 14 6 0.000735325 -0.012147048 0.020091257 15 6 -0.026168899 -0.039025627 0.013040194 16 1 -0.008290209 -0.001297557 -0.003773090 17 1 0.001374937 0.001691342 0.000743057 18 1 -0.015686255 -0.013624909 0.018840415 19 1 0.001691368 -0.005286526 0.006200706 20 1 0.000243725 0.001071114 0.000256559 21 1 0.000834993 0.003717780 -0.001068669 22 1 -0.000677328 0.002043540 -0.006349192 23 1 0.000298959 0.004013519 0.001989364 ------------------------------------------------------------------- Cartesian Forces: Max 0.039025627 RMS 0.014292639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034906903 RMS 0.007825296 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00419 0.00101 0.00741 0.00865 0.01068 Eigenvalues --- 0.01301 0.01359 0.01436 0.01505 0.01624 Eigenvalues --- 0.01720 0.02222 0.02500 0.03528 0.03635 Eigenvalues --- 0.04006 0.04571 0.04865 0.05146 0.05614 Eigenvalues --- 0.06011 0.06496 0.06841 0.07332 0.07879 Eigenvalues --- 0.08965 0.09357 0.10999 0.11564 0.11676 Eigenvalues --- 0.12109 0.14135 0.15787 0.16293 0.17465 Eigenvalues --- 0.19419 0.21532 0.22127 0.22793 0.23635 Eigenvalues --- 0.24096 0.25811 0.26922 0.28731 0.30440 Eigenvalues --- 0.31720 0.32348 0.32832 0.33385 0.33911 Eigenvalues --- 0.35562 0.35839 0.35876 0.35923 0.41650 Eigenvalues --- 0.45350 0.49787 0.53231 0.56607 0.93493 Eigenvalues --- 0.945391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.58206118D-02 EMin=-4.19298062D-03 Quartic linear search produced a step of 0.27563. Iteration 1 RMS(Cart)= 0.06830289 RMS(Int)= 0.03566515 Iteration 2 RMS(Cart)= 0.01904676 RMS(Int)= 0.00810163 Iteration 3 RMS(Cart)= 0.00203612 RMS(Int)= 0.00790260 Iteration 4 RMS(Cart)= 0.00002359 RMS(Int)= 0.00790259 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00790259 Iteration 1 RMS(Cart)= 0.00295314 RMS(Int)= 0.00144902 Iteration 2 RMS(Cart)= 0.00124274 RMS(Int)= 0.00161281 Iteration 3 RMS(Cart)= 0.00057855 RMS(Int)= 0.00178699 Iteration 4 RMS(Cart)= 0.00028862 RMS(Int)= 0.00189129 Iteration 5 RMS(Cart)= 0.00014940 RMS(Int)= 0.00194883 Iteration 6 RMS(Cart)= 0.00007870 RMS(Int)= 0.00197992 Iteration 7 RMS(Cart)= 0.00004179 RMS(Int)= 0.00199660 Iteration 8 RMS(Cart)= 0.00002228 RMS(Int)= 0.00200553 Iteration 9 RMS(Cart)= 0.00001190 RMS(Int)= 0.00201031 Iteration 10 RMS(Cart)= 0.00000636 RMS(Int)= 0.00201286 Iteration 11 RMS(Cart)= 0.00000340 RMS(Int)= 0.00201423 Iteration 12 RMS(Cart)= 0.00000182 RMS(Int)= 0.00201496 Iteration 13 RMS(Cart)= 0.00000097 RMS(Int)= 0.00201535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80089 0.00477 -0.00592 0.01968 0.01674 2.81763 R2 2.65814 -0.00332 0.00867 -0.00403 0.00309 2.66123 R3 2.27881 -0.00433 0.00005 -0.00639 -0.00634 2.27247 R4 2.65231 -0.00984 0.00261 -0.05962 -0.04870 2.60361 R5 2.13906 -0.01717 0.00959 0.04268 0.07576 2.21482 R6 4.42107 0.02848 0.00000 0.00000 0.00000 4.42107 R7 2.82689 -0.00079 0.00500 -0.00233 0.00164 2.82854 R8 2.08544 -0.01382 0.02046 -0.03870 -0.01899 2.06645 R9 3.96984 0.02781 0.00000 0.00000 0.00000 3.96985 R10 2.61023 -0.00131 -0.00657 0.01213 0.00149 2.61171 R11 2.27173 0.00253 -0.00082 0.00231 0.00149 2.27322 R12 3.21415 0.02611 0.04261 0.32005 0.38264 3.59679 R13 3.12563 0.03491 0.04896 0.14151 0.19582 3.32145 R14 2.91625 -0.01140 0.00999 -0.01256 0.00076 2.91702 R15 2.92094 -0.01301 -0.00216 -0.00110 -0.00378 2.91716 R16 2.16081 -0.02641 0.03695 -0.09798 -0.06104 2.09977 R17 2.06581 -0.00054 -0.00100 0.00450 0.00351 2.06931 R18 2.85868 0.00458 -0.00333 -0.00006 -0.00621 2.85247 R19 2.07798 -0.00042 0.00006 -0.00013 -0.00007 2.07791 R20 2.07038 -0.00060 0.00007 0.00009 0.00016 2.07055 R21 2.57189 0.01056 0.00344 -0.03665 -0.03615 2.53575 R22 2.06450 -0.00064 -0.00009 -0.00019 -0.00028 2.06422 R23 2.65578 0.00984 0.00591 0.01882 0.02082 2.67660 R24 2.04964 0.00067 -0.00088 0.00207 0.00120 2.05084 R25 2.58484 0.02194 0.00925 -0.01053 0.00047 2.58532 R26 2.05186 -0.00018 -0.00014 0.00035 0.00021 2.05207 R27 2.06493 -0.00002 0.00083 -0.00354 -0.00270 2.06223 A1 1.92328 -0.00070 0.00157 -0.02211 -0.01558 1.90770 A2 2.23301 0.00401 0.00156 0.01856 0.01724 2.25025 A3 2.12590 -0.00318 -0.00294 0.00511 -0.00071 2.12519 A4 1.84437 -0.00166 -0.00138 0.02526 0.01233 1.85670 A5 1.78450 0.00574 0.00866 0.13974 0.12479 1.90929 A6 2.47484 -0.00029 -0.00031 0.08628 0.02494 2.49979 A7 1.86572 0.00427 0.00133 0.00676 0.01239 1.87811 A8 2.49128 -0.00367 0.03215 0.00500 0.02446 2.51573 A9 1.92170 -0.00038 -0.03105 0.00183 -0.03433 1.88737 A10 1.91421 -0.00258 -0.00101 -0.00876 -0.01068 1.90352 A11 2.21924 0.00390 -0.00489 0.00609 0.00156 2.22080 A12 2.14911 -0.00128 0.00577 0.00343 0.00964 2.15875 A13 1.86896 0.00109 0.00014 0.01092 0.00896 1.87793 A14 1.91495 0.01212 -0.03290 -0.21589 -0.23703 1.67792 A15 1.69701 0.00408 -0.03628 -0.05931 -0.09288 1.60413 A16 1.85820 0.01176 -0.01161 0.06889 0.05954 1.91774 A17 1.81085 0.00053 -0.00355 0.01776 0.01184 1.82269 A18 2.04246 -0.00549 0.01175 -0.04940 -0.03784 2.00461 A19 1.94321 -0.00680 -0.00003 0.00938 0.00447 1.94768 A20 1.96051 -0.00290 0.00673 -0.03372 -0.02487 1.93564 A21 1.84372 0.00227 -0.00385 -0.00929 -0.01257 1.83114 A22 1.90749 -0.00346 0.00665 -0.01096 -0.01439 1.89310 A23 2.01125 -0.00345 -0.00218 -0.05602 -0.04966 1.96159 A24 1.92671 0.00107 0.00267 0.01682 0.01694 1.94366 A25 1.78572 0.00590 -0.00977 0.06230 0.05287 1.83859 A26 1.96865 0.00022 0.00127 0.00111 0.00838 1.97704 A27 1.86147 0.00002 0.00059 -0.01180 -0.01326 1.84821 A28 1.79761 -0.01486 0.00194 -0.16656 -0.17594 1.62168 A29 1.89316 0.00869 0.03004 0.05100 0.07242 1.96558 A30 1.43434 0.00537 -0.01337 0.03355 0.03748 1.47182 A31 2.08505 0.00137 0.00367 0.03527 0.04518 2.13022 A32 2.00331 0.00238 -0.00766 0.02176 0.01461 2.01792 A33 2.08829 -0.00338 -0.00610 -0.01765 -0.03091 2.05738 A34 2.02832 -0.00192 -0.01082 0.02600 0.01258 2.04089 A35 2.12155 0.00110 0.00248 0.00323 0.00735 2.12890 A36 2.12971 0.00016 0.00761 -0.02859 -0.02072 2.10899 A37 2.06408 -0.00636 -0.00545 0.00523 -0.00247 2.06161 A38 2.12292 0.00229 0.00776 -0.01322 -0.00459 2.11832 A39 2.08529 0.00342 -0.00196 0.00152 -0.00048 2.08480 A40 1.63498 -0.01562 0.02104 0.01711 0.03971 1.67469 A41 2.00854 0.01470 0.00692 -0.01724 -0.01114 1.99740 A42 1.41457 0.00340 -0.00532 -0.02745 -0.03314 1.38142 A43 2.18256 -0.00232 0.01423 -0.04321 -0.03099 2.15157 A44 2.03863 -0.00223 -0.00926 0.01276 0.00485 2.04348 A45 1.97891 0.00398 -0.01600 0.04633 0.02877 2.00768 D1 -0.12501 0.00327 0.00455 0.08923 0.08962 -0.03538 D2 -2.80668 -0.00068 -0.00243 -0.21476 -0.21929 -3.02597 D3 3.06432 0.00015 0.00074 0.05188 0.05159 3.11591 D4 0.38264 -0.00381 -0.00624 -0.25211 -0.25732 0.12532 D5 0.10914 -0.00309 -0.00457 -0.09061 -0.09170 0.01744 D6 -3.07674 0.00004 -0.00087 -0.05545 -0.05628 -3.13302 D7 0.08806 -0.00201 -0.00219 -0.05156 -0.05062 0.03744 D8 -2.93280 -0.00512 -0.02110 -0.23378 -0.25331 3.09708 D9 2.45227 0.00743 0.01429 0.47430 0.48745 2.93972 D10 -0.56859 0.00432 -0.00462 0.29208 0.28476 -0.28383 D11 1.67195 -0.00061 -0.01372 0.01909 0.03237 1.70431 D12 -0.70671 -0.00815 -0.02743 -0.46958 -0.48708 -1.19378 D13 -0.02598 0.00011 -0.00048 0.00049 -0.00259 -0.02856 D14 3.07803 0.00148 -0.00608 0.02314 0.01925 3.09728 D15 3.03789 0.00174 0.01848 0.11793 0.12563 -3.11967 D16 -0.14129 0.00311 0.01289 0.14058 0.14746 0.00617 D17 1.14616 0.00460 0.01313 0.04409 0.06609 1.21224 D18 -1.87241 0.00125 -0.00892 -0.14180 -0.13914 -2.01155 D19 -0.05201 0.00162 0.00345 0.05382 0.05780 0.00579 D20 3.12536 0.00019 0.00890 0.03218 0.03710 -3.12073 D21 1.69271 -0.00174 0.02106 0.21081 0.21668 1.90939 D22 -0.53328 0.00077 0.00161 0.24067 0.23226 -0.30102 D23 -2.60541 0.00246 0.01051 0.24769 0.24692 -2.35849 D24 -1.60647 0.00155 0.00339 0.03780 0.04473 -1.56174 D25 0.69247 -0.00456 0.03534 -0.01161 0.02858 0.72105 D26 2.64214 0.00159 0.01574 0.02715 0.04612 2.68826 D27 -0.69792 0.00161 0.02302 0.05651 0.08348 -0.61445 D28 1.30057 0.00462 0.01398 0.09385 0.11059 1.41116 D29 -2.87286 0.00300 0.01527 0.05123 0.07138 -2.80148 D30 1.35423 -0.00075 0.01591 0.10494 0.12242 1.47666 D31 -2.93046 0.00225 0.00687 0.14228 0.14953 -2.78093 D32 -0.82071 0.00064 0.00816 0.09967 0.11032 -0.71038 D33 -2.90660 -0.00043 0.01491 0.07997 0.09569 -2.81091 D34 -0.90811 0.00258 0.00587 0.11731 0.12280 -0.78531 D35 1.20164 0.00096 0.00717 0.07470 0.08359 1.28524 D36 2.22790 0.00042 -0.01041 -0.02976 -0.04040 2.18751 D37 0.05793 -0.00407 -0.04201 0.00217 -0.04292 0.01502 D38 -2.62718 -0.00358 -0.00480 -0.05204 -0.05763 -2.68482 D39 0.26554 -0.00334 0.00040 -0.09269 -0.09127 0.17427 D40 -1.90443 -0.00783 -0.03120 -0.06076 -0.09379 -1.99822 D41 1.69364 -0.00735 0.00601 -0.11497 -0.10850 1.58513 D42 -1.79827 0.00030 0.00085 -0.06486 -0.06224 -1.86052 D43 2.31494 -0.00419 -0.03076 -0.03292 -0.06476 2.25018 D44 -0.37018 -0.00371 0.00646 -0.08714 -0.07948 -0.44966 D45 -1.10693 0.00106 -0.02382 -0.07392 -0.08049 -1.18742 D46 0.99188 0.00140 0.01734 -0.11822 -0.10071 0.89117 D47 -2.63049 0.00125 -0.00796 -0.04093 -0.04232 -2.67281 D48 3.03650 0.00347 -0.01918 -0.03798 -0.04448 2.99203 D49 -1.14788 0.00382 0.02198 -0.08228 -0.06469 -1.21256 D50 1.51294 0.00366 -0.00332 -0.00499 -0.00630 1.50664 D51 1.04331 0.00006 -0.01490 -0.05951 -0.06346 0.97985 D52 -3.14107 0.00040 0.02627 -0.10381 -0.08367 3.05845 D53 -0.48025 0.00024 0.00096 -0.02652 -0.02529 -0.50553 D54 1.57512 -0.01632 -0.00333 -0.07720 -0.09862 1.47650 D55 -1.47693 -0.00815 0.00855 -0.08356 -0.08815 -1.56508 D56 -0.47481 -0.00452 -0.03006 0.07932 0.04856 -0.42626 D57 2.75633 0.00365 -0.01818 0.07295 0.05903 2.81535 D58 -3.11217 -0.00602 -0.00331 -0.01354 -0.02424 -3.13641 D59 0.11897 0.00215 0.00857 -0.01991 -0.01377 0.10520 D60 -0.26580 0.00405 0.01478 -0.03845 -0.02602 -0.29182 D61 3.03482 0.00841 0.01258 0.00815 0.02135 3.05617 D62 2.78579 -0.00411 0.00269 -0.03026 -0.03483 2.75096 D63 -0.19677 0.00024 0.00049 0.01634 0.01254 -0.18423 D64 -1.52066 0.01244 -0.02056 0.01131 -0.00961 -1.53027 D65 0.47791 0.00187 0.02517 -0.01641 0.01215 0.49006 D66 -3.10666 0.00005 -0.01001 0.02952 0.02155 -3.08510 D67 1.46543 0.00811 -0.01745 -0.03565 -0.05643 1.40901 D68 -2.81919 -0.00247 0.02828 -0.06337 -0.03467 -2.85385 D69 -0.12057 -0.00428 -0.00690 -0.01744 -0.02526 -0.14583 Item Value Threshold Converged? Maximum Force 0.026412 0.000450 NO RMS Force 0.006720 0.000300 NO Maximum Displacement 0.379110 0.001800 NO RMS Displacement 0.072028 0.001200 NO Predicted change in Energy=-3.012239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414131 1.046001 0.467490 2 6 0 0.541052 0.103414 -0.289093 3 6 0 -0.757227 0.429473 0.037112 4 6 0 -0.710304 1.609545 0.956694 5 8 0 0.609323 1.944998 1.193641 6 1 0 1.203622 -0.722244 -0.792038 7 1 0 -1.806542 0.191344 -0.157875 8 8 0 -1.644647 2.207761 1.421668 9 8 0 2.614865 1.103792 0.499038 10 6 0 -1.241421 -2.155636 -0.613217 11 6 0 0.084301 -2.899679 -0.345602 12 6 0 0.940769 -2.041995 0.554018 13 6 0 0.473256 -1.524117 1.700240 14 6 0 -0.928109 -1.342979 1.797918 15 6 0 -1.663241 -1.365956 0.644345 16 1 0 -0.066522 -3.839163 0.205494 17 1 0 0.582128 -3.177291 -1.281351 18 1 0 -1.012038 -1.478240 -1.463615 19 1 0 -2.060585 -2.788647 -0.970099 20 1 0 1.135919 -1.169424 2.483088 21 1 0 -1.391371 -1.003665 2.719573 22 1 0 -2.728570 -1.166546 0.771666 23 1 0 2.018879 -2.192907 0.463963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491024 0.000000 3 C 2.297853 1.377771 0.000000 4 C 2.251694 2.320842 1.496798 0.000000 5 O 1.408263 2.365289 2.345599 1.382059 0.000000 6 H 2.181150 1.172034 2.420511 3.486892 3.377912 7 H 3.390317 2.352902 1.093520 2.110757 3.276935 8 O 3.408264 3.483139 2.422152 1.202938 2.280663 9 O 1.202538 2.433641 3.469739 3.394405 2.283046 10 C 4.297716 2.895786 2.709273 4.113793 4.848215 11 C 4.242400 3.038155 3.455125 4.760302 5.110364 12 C 3.125265 2.339528 3.042785 4.027647 4.051554 13 C 3.001736 2.571167 2.845451 3.431255 3.508549 14 C 3.600465 2.933616 2.504241 3.077742 3.679626 15 C 3.913954 2.808784 2.100752 3.139946 4.053233 16 H 5.111340 4.019661 4.327433 5.537795 5.906752 17 H 4.646168 3.427725 4.067059 5.439948 5.688952 18 H 3.998407 2.508630 2.440590 3.934890 4.626920 19 H 5.370739 3.949216 3.615178 4.987974 5.849579 20 H 3.008013 3.107888 3.481849 3.668936 3.411687 21 H 4.140513 3.743255 3.106706 3.224976 3.876321 22 H 4.706364 3.664483 2.640651 3.437196 4.582718 23 H 3.294884 2.832695 3.842635 4.706365 4.431878 6 7 8 9 10 6 H 0.000000 7 H 3.209033 0.000000 8 O 4.647371 2.566535 0.000000 9 O 2.644408 4.562119 4.495935 0.000000 10 C 2.839864 2.456626 4.831416 5.170293 0.000000 11 C 2.488656 3.628354 5.674368 4.810920 1.543618 12 C 1.903340 3.611414 5.049517 3.563930 2.477359 13 C 2.718066 3.404831 4.300003 3.596565 2.948053 14 C 3.411372 2.636459 3.641805 4.497382 2.563619 15 C 3.270545 1.757634 3.657326 4.941959 1.543693 16 H 3.510487 4.405075 6.366698 5.631058 2.210189 17 H 2.579329 4.279679 6.423677 5.062557 2.194428 18 H 2.435507 2.263561 4.723522 4.865524 1.111152 19 H 3.867399 3.099128 5.554966 6.258537 1.095033 20 H 3.306206 4.181441 4.501504 3.360245 4.026346 21 H 4.375454 3.143266 3.473034 5.042031 3.529449 22 H 4.254963 1.886279 3.603241 5.812148 2.260046 23 H 2.098817 4.550295 5.805558 3.350322 3.433841 11 12 13 14 15 11 C 0.000000 12 C 1.509462 0.000000 13 C 2.495782 1.341861 0.000000 14 C 2.836012 2.351301 1.416396 0.000000 15 C 2.527094 2.691850 2.388419 1.368092 0.000000 16 H 1.099583 2.089478 2.808036 3.083680 2.976382 17 H 1.095686 2.187717 3.410971 3.889398 3.468562 18 H 2.114805 2.863935 3.495451 3.265415 2.209111 19 H 2.236707 3.447978 3.892313 3.321803 2.188233 20 H 3.478673 2.126211 1.085256 2.181695 3.354832 21 H 3.894583 3.347631 2.187863 1.085907 2.124086 22 H 3.487733 3.778602 3.352879 2.079899 1.091284 23 H 2.213033 1.092340 2.089165 3.344631 3.778147 16 17 18 19 20 16 H 0.000000 17 H 1.752007 0.000000 18 H 3.042019 2.336955 0.000000 19 H 2.542024 2.689211 1.749335 0.000000 20 H 3.709556 4.302234 4.503948 4.976346 0.000000 21 H 4.014457 4.962534 4.227077 4.153034 2.543737 22 H 3.814437 4.383913 2.835510 2.472076 4.226494 23 H 2.669432 2.465642 3.662345 4.365028 2.429815 21 22 23 21 H 0.000000 22 H 2.368328 0.000000 23 H 4.258155 4.866865 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493019 1.224519 -0.253327 2 6 0 -0.276180 0.630039 -0.877065 3 6 0 -0.416528 -0.736900 -0.776901 4 6 0 -1.742792 -1.010367 -0.139215 5 8 0 -2.354384 0.191409 0.163734 6 1 0 0.496661 1.479901 -1.109697 7 1 0 0.043525 -1.695990 -1.030444 8 8 0 -2.239290 -2.084668 0.076258 9 8 0 -1.774947 2.383679 -0.101789 10 6 0 2.290091 -0.711431 -0.894059 11 6 0 2.711045 0.659875 -0.323905 12 6 0 1.550854 1.230268 0.455251 13 6 0 0.912019 0.524038 1.400619 14 6 0 0.975146 -0.887339 1.299595 15 6 0 1.359175 -1.431765 0.104690 16 1 0 3.535009 0.577625 0.399560 17 1 0 3.071466 1.327277 -1.114599 18 1 0 1.763098 -0.467521 -1.841395 19 1 0 3.120173 -1.360370 -1.192287 20 1 0 0.294792 1.000671 2.155359 21 1 0 0.551739 -1.528511 2.066941 22 1 0 1.337281 -2.522136 0.065789 23 1 0 1.516356 2.320078 0.521057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3059964 0.7887593 0.6006576 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.3739283766 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.603115578 A.U. after 14 cycles Convg = 0.5059D-08 -V/T = 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002177247 -0.003961272 -0.003442547 2 6 0.035367245 -0.001851074 -0.019561187 3 6 -0.005200495 0.026598277 -0.012968784 4 6 0.000951660 -0.005604903 -0.001798290 5 8 0.001467885 -0.001614257 -0.000403348 6 1 -0.041184048 0.046324438 -0.002658395 7 1 0.016944254 0.016429828 -0.030701789 8 8 0.002185137 0.001343660 0.001889076 9 8 -0.001524386 0.001390661 0.001412215 10 6 0.008891037 0.009992902 -0.005265987 11 6 -0.010021352 0.003235999 0.002091801 12 6 0.032847805 -0.035886194 0.007297302 13 6 -0.011719202 -0.011411329 0.026918395 14 6 -0.000655263 -0.009971907 0.016984051 15 6 -0.016146627 -0.041066007 0.015601905 16 1 -0.002915071 0.000074174 -0.000552121 17 1 0.000453091 0.003286629 0.000278943 18 1 -0.010715823 -0.001613947 0.007236886 19 1 0.001515733 -0.004028296 0.005497674 20 1 0.001037878 0.000362732 -0.000320555 21 1 0.000984076 0.002788423 -0.000497165 22 1 -0.000101460 0.001236086 -0.005407469 23 1 -0.000284829 0.003945376 -0.001630610 ------------------------------------------------------------------- Cartesian Forces: Max 0.046324438 RMS 0.014540497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046555566 RMS 0.007974026 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.70D-02 DEPred=-3.01D-02 R= 8.98D-01 SS= 1.41D+00 RLast= 1.25D+00 DXNew= 1.4270D+00 3.7449D+00 Trust test= 8.98D-01 RLast= 1.25D+00 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01492 0.00099 0.00804 0.00903 0.00999 Eigenvalues --- 0.01151 0.01326 0.01373 0.01481 0.01646 Eigenvalues --- 0.01683 0.02123 0.02223 0.02814 0.03623 Eigenvalues --- 0.03889 0.04409 0.04895 0.05113 0.05601 Eigenvalues --- 0.05888 0.06325 0.06812 0.07284 0.07719 Eigenvalues --- 0.08643 0.09310 0.10730 0.11264 0.11654 Eigenvalues --- 0.12031 0.14178 0.15928 0.16557 0.17467 Eigenvalues --- 0.18569 0.21393 0.21942 0.23124 0.23837 Eigenvalues --- 0.24898 0.25994 0.27683 0.28877 0.30384 Eigenvalues --- 0.31119 0.32173 0.32536 0.33323 0.33907 Eigenvalues --- 0.35174 0.35733 0.35842 0.35903 0.36090 Eigenvalues --- 0.45396 0.50087 0.52169 0.53758 0.93421 Eigenvalues --- 0.945461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.11647919D-02 EMin=-1.49217776D-02 Quartic linear search produced a step of 0.77341. Iteration 1 RMS(Cart)= 0.10975562 RMS(Int)= 0.04356572 Iteration 2 RMS(Cart)= 0.04770747 RMS(Int)= 0.01290355 Iteration 3 RMS(Cart)= 0.01046507 RMS(Int)= 0.01084804 Iteration 4 RMS(Cart)= 0.00016859 RMS(Int)= 0.01084760 Iteration 5 RMS(Cart)= 0.00000286 RMS(Int)= 0.01084760 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01084760 Iteration 1 RMS(Cart)= 0.00351819 RMS(Int)= 0.00151204 Iteration 2 RMS(Cart)= 0.00138744 RMS(Int)= 0.00168030 Iteration 3 RMS(Cart)= 0.00059667 RMS(Int)= 0.00184346 Iteration 4 RMS(Cart)= 0.00028140 RMS(Int)= 0.00193428 Iteration 5 RMS(Cart)= 0.00014245 RMS(Int)= 0.00198229 Iteration 6 RMS(Cart)= 0.00007521 RMS(Int)= 0.00200773 Iteration 7 RMS(Cart)= 0.00004057 RMS(Int)= 0.00202134 Iteration 8 RMS(Cart)= 0.00002211 RMS(Int)= 0.00202868 Iteration 9 RMS(Cart)= 0.00001211 RMS(Int)= 0.00203267 Iteration 10 RMS(Cart)= 0.00000665 RMS(Int)= 0.00203484 Iteration 11 RMS(Cart)= 0.00000365 RMS(Int)= 0.00203603 Iteration 12 RMS(Cart)= 0.00000201 RMS(Int)= 0.00203668 Iteration 13 RMS(Cart)= 0.00000111 RMS(Int)= 0.00203704 Iteration 14 RMS(Cart)= 0.00000061 RMS(Int)= 0.00203723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81763 -0.00614 0.01295 -0.02311 -0.00694 2.81069 R2 2.66123 -0.00347 0.00239 -0.02401 -0.02217 2.63907 R3 2.27247 -0.00142 -0.00491 -0.00811 -0.01302 2.25945 R4 2.60361 0.00333 -0.03766 -0.03726 -0.08217 2.52144 R5 2.21482 -0.04656 0.05859 -0.39918 -0.32928 1.88555 R6 4.42107 0.02065 0.00000 0.00000 0.00000 4.42107 R7 2.82854 -0.00178 0.00127 -0.00615 -0.00668 2.82185 R8 2.06645 -0.00844 -0.01469 -0.08471 -0.10818 1.95828 R9 3.96985 0.02793 0.00000 0.00000 0.00000 3.96984 R10 2.61171 0.00007 0.00115 -0.00128 -0.00302 2.60869 R11 2.27322 -0.00030 0.00115 0.00002 0.00117 2.27439 R12 3.59679 0.02654 0.29594 0.08943 0.40850 4.00530 R13 3.32145 0.02987 0.15145 0.38908 0.56013 3.88158 R14 2.91702 -0.00843 0.00059 -0.10222 -0.09131 2.82570 R15 2.91716 -0.01456 -0.00292 -0.10454 -0.10565 2.81151 R16 2.09977 -0.00873 -0.04721 -0.08319 -0.13039 1.96938 R17 2.06931 -0.00060 0.00271 -0.00109 0.00163 2.07094 R18 2.85247 0.00202 -0.00481 0.01982 0.01687 2.86934 R19 2.07791 0.00006 -0.00005 -0.00008 -0.00013 2.07778 R20 2.07055 -0.00086 0.00012 -0.00423 -0.00410 2.06645 R21 2.53575 0.02319 -0.02795 0.08525 0.05661 2.59236 R22 2.06422 -0.00069 -0.00022 -0.00688 -0.00709 2.05713 R23 2.67660 0.00436 0.01610 0.09354 0.11103 2.78763 R24 2.05084 0.00052 0.00093 0.00209 0.00302 2.05386 R25 2.58532 0.01820 0.00037 0.10618 0.11050 2.69582 R26 2.05207 0.00003 0.00016 -0.00125 -0.00109 2.05098 R27 2.06223 -0.00031 -0.00209 -0.00516 -0.00725 2.05498 A1 1.90770 -0.00118 -0.01205 -0.02799 -0.03725 1.87045 A2 2.25025 0.00293 0.01333 0.03963 0.05048 2.30074 A3 2.12519 -0.00174 -0.00055 -0.01138 -0.01402 2.11117 A4 1.85670 0.00378 0.00953 0.03586 0.03414 1.89084 A5 1.90929 0.00164 0.09651 -0.02803 0.04680 1.95609 A6 2.49979 -0.00531 0.01929 -0.01635 -0.06631 2.43348 A7 1.87811 -0.00457 0.00958 -0.01515 0.00313 1.88124 A8 2.51573 -0.00093 0.01891 0.03089 0.01700 2.53273 A9 1.88737 0.00557 -0.02655 -0.01631 -0.03483 1.85254 A10 1.90352 0.00095 -0.00826 -0.01091 -0.02369 1.87984 A11 2.22080 0.00304 0.00121 0.03112 0.03443 2.25523 A12 2.15875 -0.00398 0.00746 -0.02018 -0.01067 2.14808 A13 1.87793 0.00105 0.00693 0.01907 0.02169 1.89962 A14 1.67792 0.01396 -0.18332 0.08771 -0.11056 1.56737 A15 1.60413 0.00408 -0.07184 -0.16541 -0.24150 1.36263 A16 1.91774 0.00428 0.04605 0.09707 0.14169 2.05943 A17 1.82269 0.00248 0.00916 0.02287 0.03159 1.85428 A18 2.00461 -0.00156 -0.02927 -0.04923 -0.07686 1.92775 A19 1.94768 -0.00553 0.00345 -0.05545 -0.06395 1.88373 A20 1.93564 -0.00129 -0.01923 -0.01660 -0.02841 1.90723 A21 1.83114 0.00130 -0.00973 -0.00547 -0.01688 1.81426 A22 1.89310 0.00243 -0.01113 -0.00880 -0.03031 1.86278 A23 1.96159 -0.00018 -0.03841 -0.01108 -0.03760 1.92399 A24 1.94366 -0.00271 0.01310 -0.01037 -0.00187 1.94178 A25 1.83859 0.00089 0.04089 0.02274 0.05959 1.89818 A26 1.97704 -0.00179 0.00648 -0.00043 0.01559 1.99263 A27 1.84821 0.00148 -0.01026 0.00979 -0.00370 1.84451 A28 1.62168 -0.00932 -0.13607 -0.04099 -0.17570 1.44598 A29 1.96558 0.00634 0.05601 0.09097 0.13073 2.09631 A30 1.47182 0.00347 0.02899 0.02694 0.07586 1.54768 A31 2.13022 -0.00413 0.03494 -0.06263 -0.02858 2.10165 A32 2.01792 0.00277 0.01130 0.04483 0.06618 2.08410 A33 2.05738 0.00166 -0.02390 -0.00854 -0.04111 2.01627 A34 2.04089 -0.00278 0.00973 -0.02659 -0.02533 2.01556 A35 2.12890 0.00013 0.00568 0.00479 0.01045 2.13935 A36 2.10899 0.00193 -0.01602 0.00836 -0.01114 2.09785 A37 2.06161 -0.00561 -0.00191 -0.01857 -0.02315 2.03846 A38 2.11832 0.00107 -0.00355 0.00246 -0.00075 2.11757 A39 2.08480 0.00393 -0.00037 0.00553 0.00217 2.08697 A40 1.67469 -0.02067 0.03071 -0.11106 -0.07663 1.59806 A41 1.99740 0.01557 -0.00862 0.22263 0.21917 2.21657 A42 1.38142 0.00534 -0.02563 0.00095 -0.03370 1.34772 A43 2.15157 0.00462 -0.02397 -0.05806 -0.08911 2.06246 A44 2.04348 -0.00516 0.00375 -0.04092 -0.02940 2.01408 A45 2.00768 0.00022 0.02225 0.05157 0.06543 2.07311 D1 -0.03538 0.00057 0.06932 0.02438 0.09158 0.05619 D2 -3.02597 0.00075 -0.16960 0.06266 -0.12353 3.13368 D3 3.11591 -0.00016 0.03990 -0.00709 0.03718 -3.13009 D4 0.12532 0.00003 -0.19901 0.03119 -0.17793 -0.05260 D5 0.01744 -0.00043 -0.07092 -0.02078 -0.08956 -0.07211 D6 -3.13302 0.00027 -0.04353 0.00836 -0.04184 3.10832 D7 0.03744 -0.00052 -0.03915 -0.01794 -0.05607 -0.01863 D8 3.09708 0.00106 -0.19591 -0.03157 -0.21689 2.88018 D9 2.93972 0.00105 0.37700 -0.07639 0.27464 -3.06882 D10 -0.28383 0.00264 0.22023 -0.09002 0.11382 -0.17001 D11 1.70431 -0.00216 0.02503 -0.22455 -0.17357 1.53074 D12 -1.19378 -0.00389 -0.37671 -0.17011 -0.51069 -1.70448 D13 -0.02856 0.00036 -0.00200 0.00700 0.00306 -0.02550 D14 3.09728 0.00084 0.01488 0.00850 0.02781 3.12509 D15 -3.11967 -0.00045 0.09716 0.01295 0.09621 -3.02347 D16 0.00617 0.00003 0.11405 0.01446 0.12096 0.12713 D17 1.21224 0.00736 0.05111 0.25418 0.28766 1.49991 D18 -2.01155 0.00868 -0.10762 0.24055 0.12924 -1.88231 D19 0.00579 0.00013 0.04470 0.00888 0.05557 0.06136 D20 -3.12073 -0.00040 0.02869 0.00688 0.03218 -3.08856 D21 1.90939 -0.00296 0.16758 -0.02517 0.11290 2.02230 D22 -0.30102 0.00460 0.17963 0.03546 0.20911 -0.09191 D23 -2.35849 0.00065 0.19097 0.02365 0.18962 -2.16887 D24 -1.56174 -0.00068 0.03460 -0.03804 0.01383 -1.54791 D25 0.72105 -0.00106 0.02210 -0.06754 -0.03971 0.68134 D26 2.68826 0.00111 0.03567 -0.01440 0.02754 2.71579 D27 -0.61445 0.00005 0.06456 0.03556 0.10889 -0.50555 D28 1.41116 0.00255 0.08553 0.05157 0.14188 1.55304 D29 -2.80148 0.00246 0.05520 0.04952 0.11172 -2.68976 D30 1.47666 -0.00290 0.09468 0.03211 0.13312 1.60978 D31 -2.78093 -0.00040 0.11565 0.04812 0.16611 -2.61482 D32 -0.71038 -0.00049 0.08532 0.04607 0.13595 -0.57443 D33 -2.81091 -0.00055 0.07401 0.01558 0.09445 -2.71646 D34 -0.78531 0.00194 0.09498 0.03159 0.12743 -0.65787 D35 1.28524 0.00185 0.06465 0.02954 0.09728 1.38251 D36 2.18751 0.00011 -0.03124 0.00223 -0.03039 2.15712 D37 0.01502 -0.00530 -0.03319 -0.16357 -0.20065 -0.18564 D38 -2.68482 -0.00436 -0.04458 -0.05330 -0.10463 -2.78944 D39 0.17427 -0.00229 -0.07059 -0.05235 -0.11728 0.05699 D40 -1.99822 -0.00770 -0.07253 -0.21815 -0.28755 -2.28576 D41 1.58513 -0.00676 -0.08392 -0.10788 -0.19152 1.39361 D42 -1.86052 0.00037 -0.04814 -0.00036 -0.04478 -1.90530 D43 2.25018 -0.00504 -0.05009 -0.16616 -0.21505 2.03513 D44 -0.44966 -0.00410 -0.06147 -0.05589 -0.11902 -0.56868 D45 -1.18742 0.00324 -0.06225 0.05380 0.00759 -1.17983 D46 0.89117 0.00253 -0.07789 0.11133 0.03802 0.92919 D47 -2.67281 0.00381 -0.03273 0.04302 0.01980 -2.65301 D48 2.99203 0.00172 -0.03440 0.05885 0.03586 3.02789 D49 -1.21256 0.00100 -0.05003 0.11637 0.06629 -1.14627 D50 1.50664 0.00228 -0.00488 0.04807 0.04807 1.55471 D51 0.97985 0.00031 -0.04908 0.03354 -0.00674 0.97312 D52 3.05845 -0.00041 -0.06471 0.09107 0.02369 3.08214 D53 -0.50553 0.00087 -0.01956 0.02276 0.00547 -0.50006 D54 1.47650 -0.01429 -0.07627 -0.21063 -0.30400 1.17250 D55 -1.56508 -0.00615 -0.06817 -0.05899 -0.14152 -1.70659 D56 -0.42626 -0.00410 0.03755 -0.18748 -0.14648 -0.57274 D57 2.81535 0.00403 0.04565 -0.03584 0.01600 2.83135 D58 -3.13641 -0.00561 -0.01875 -0.12949 -0.15360 2.99318 D59 0.10520 0.00252 -0.01065 0.02215 0.00889 0.11409 D60 -0.29182 0.00637 -0.02013 0.08970 0.06386 -0.22797 D61 3.05617 0.00932 0.01651 0.14761 0.15960 -3.06742 D62 2.75096 -0.00177 -0.02694 -0.06028 -0.09312 2.65784 D63 -0.18423 0.00119 0.00970 -0.00237 0.00262 -0.18161 D64 -1.53027 0.01321 -0.00743 0.10356 0.10145 -1.42882 D65 0.49006 0.00178 0.00940 0.10578 0.11005 0.60011 D66 -3.08510 -0.00040 0.01667 -0.02299 -0.01256 -3.09766 D67 1.40901 0.01000 -0.04364 0.04649 0.00718 1.41619 D68 -2.85385 -0.00143 -0.02681 0.04871 0.01578 -2.83807 D69 -0.14583 -0.00362 -0.01954 -0.08006 -0.10683 -0.25266 Item Value Threshold Converged? Maximum Force 0.049532 0.000450 NO RMS Force 0.007165 0.000300 NO Maximum Displacement 0.598416 0.001800 NO RMS Displacement 0.145709 0.001200 NO Predicted change in Energy=-8.304898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379539 0.893354 0.428621 2 6 0 0.460853 0.049865 -0.381783 3 6 0 -0.791002 0.447249 -0.146691 4 6 0 -0.737731 1.555483 0.852712 5 8 0 0.585216 1.746575 1.197628 6 1 0 0.956263 -0.587063 -0.968701 7 1 0 -1.773001 0.401889 -0.474543 8 8 0 -1.638824 2.200088 1.322889 9 8 0 2.570906 0.905186 0.529033 10 6 0 -1.165567 -2.094155 -0.475101 11 6 0 0.140460 -2.811425 -0.349667 12 6 0 0.993804 -2.001022 0.609792 13 6 0 0.513713 -1.661666 1.849243 14 6 0 -0.940393 -1.424788 1.923609 15 6 0 -1.633919 -1.288210 0.684472 16 1 0 -0.015216 -3.813372 0.075542 17 1 0 0.599164 -2.973913 -1.328935 18 1 0 -1.069626 -1.454719 -1.292414 19 1 0 -1.957231 -2.789873 -0.775480 20 1 0 1.162147 -1.340123 2.660045 21 1 0 -1.410617 -1.085132 2.840923 22 1 0 -2.699416 -1.071531 0.701948 23 1 0 2.078147 -2.034857 0.519916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487351 0.000000 3 C 2.289376 1.334288 0.000000 4 C 2.258561 2.286365 1.493261 0.000000 5 O 1.396534 2.321386 2.321513 1.380461 0.000000 6 H 2.079256 0.997788 2.190534 3.282935 3.205702 7 H 3.315984 2.263322 1.036275 2.040630 3.188342 8 O 3.408486 3.455142 2.439449 1.203557 2.273261 9 O 1.195650 2.452241 3.459586 3.387437 2.257857 10 C 4.027342 2.692725 2.589765 3.907171 4.540316 11 C 3.983270 2.879352 3.395258 4.613765 4.833973 12 C 2.925581 2.339529 3.122792 3.963073 3.815361 13 C 3.048925 2.812403 3.183325 3.592942 3.470709 14 C 3.604282 3.074561 2.795171 3.173311 3.593337 15 C 3.729022 2.704702 2.100751 2.986310 3.794444 16 H 4.921715 3.919233 4.336372 5.472716 5.703736 17 H 4.318998 3.171665 3.877449 5.202144 5.354131 18 H 3.804447 2.331392 2.237810 3.711204 4.380308 19 H 5.113712 3.750498 3.497774 4.797948 5.562064 20 H 3.164637 3.417104 3.858401 3.906472 3.463988 21 H 4.185520 3.895697 3.414374 3.373219 3.834362 22 H 4.535786 3.524103 2.582426 3.282094 4.356171 23 H 3.011778 2.788327 3.851912 4.574982 4.121573 6 7 8 9 10 6 H 0.000000 7 H 2.944673 0.000000 8 O 4.444555 2.546034 0.000000 9 O 2.660280 4.486647 4.475355 0.000000 10 C 2.648986 2.568893 4.679451 4.895463 0.000000 11 C 2.448780 3.741967 5.574815 4.526851 1.495298 12 C 2.119511 3.821645 5.008848 3.307539 2.418377 13 C 3.048184 3.858406 4.452371 3.544535 2.899931 14 C 3.558727 3.127477 3.740106 4.438788 2.500513 15 C 3.151765 2.054043 3.546241 4.745071 1.487787 16 H 3.527504 4.600089 6.352454 5.399859 2.140612 17 H 2.440151 4.213454 6.229851 4.731514 2.148786 18 H 2.227519 2.147241 4.530057 4.705347 1.042153 19 H 3.657616 3.211206 5.422568 5.988259 1.095894 20 H 3.711776 4.634149 4.708133 3.401063 3.976927 21 H 4.512586 3.651694 3.626179 5.015848 3.474794 22 H 4.048428 2.100796 3.494841 5.631483 2.187212 23 H 2.360235 4.664549 5.691695 2.981065 3.393413 11 12 13 14 15 11 C 0.000000 12 C 1.518391 0.000000 13 C 2.509277 1.371820 0.000000 14 C 2.873811 2.408169 1.475149 0.000000 15 C 2.556961 2.723711 2.471534 1.426567 0.000000 16 H 1.099516 2.141999 2.838242 3.158581 3.060627 17 H 1.093516 2.204750 3.439493 3.917789 3.447037 18 H 2.047860 2.859122 3.524173 3.218757 2.062578 19 H 2.140581 3.354083 3.777246 3.191003 2.119194 20 H 3.502419 2.160709 1.086856 2.229390 3.423969 21 H 3.945351 3.405590 2.240283 1.085331 2.177473 22 H 3.492567 3.809504 3.462476 2.170577 1.087447 23 H 2.261385 1.088587 2.086585 3.384394 3.789985 16 17 18 19 20 16 H 0.000000 17 H 1.747774 0.000000 18 H 2.923410 2.257021 0.000000 19 H 2.354402 2.622087 1.684547 0.000000 20 H 3.766005 4.347204 4.540470 4.861597 0.000000 21 H 4.127683 4.999443 4.163814 4.035258 2.591689 22 H 3.887802 4.315574 2.603945 2.384603 4.337966 23 H 2.782580 2.547050 3.678256 4.304924 2.429375 21 22 23 21 H 0.000000 22 H 2.497279 0.000000 23 H 4.296571 4.877114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304575 1.286063 -0.270648 2 6 0 -0.233322 0.542917 -0.986444 3 6 0 -0.512157 -0.760363 -0.922918 4 6 0 -1.770864 -0.919701 -0.135456 5 8 0 -2.173806 0.336574 0.270846 6 1 0 0.429368 1.156391 -1.410794 7 1 0 -0.295404 -1.695989 -1.312133 8 8 0 -2.373000 -1.924261 0.141750 9 8 0 -1.475313 2.454402 -0.082469 10 6 0 2.074578 -0.834514 -0.821975 11 6 0 2.599386 0.520895 -0.470748 12 6 0 1.543269 1.188409 0.392127 13 6 0 1.060298 0.558065 1.510740 14 6 0 0.989681 -0.913154 1.429553 15 6 0 1.147057 -1.494150 0.136197 16 1 0 3.526967 0.430144 0.112599 17 1 0 2.868128 1.086495 -1.367215 18 1 0 1.574735 -0.727224 -1.730122 19 1 0 2.900373 -1.516608 -1.053913 20 1 0 0.531992 1.088064 2.298933 21 1 0 0.559361 -1.502637 2.232844 22 1 0 1.059351 -2.573104 0.032728 23 1 0 1.461971 2.273955 0.393503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626107 0.8297946 0.6394404 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.3388934338 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.627279451 A.U. after 16 cycles Convg = 0.3245D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015771793 -0.000854964 0.004557856 2 6 0.032692325 0.048197282 0.027382477 3 6 -0.016746393 0.030514240 0.036940020 4 6 0.006447372 0.000825707 0.005075104 5 8 0.000597734 0.008633681 0.006374665 6 1 0.023519588 -0.037163991 -0.061064278 7 1 -0.023822101 -0.005849423 -0.038080065 8 8 0.002060000 -0.001914559 -0.002082886 9 8 0.010727168 -0.001453263 -0.003724697 10 6 -0.028779007 -0.024733921 -0.012134705 11 6 0.010875428 -0.003687098 0.018500399 12 6 0.021198143 -0.019861823 0.015288774 13 6 -0.053770575 0.008617698 -0.002802939 14 6 0.016425618 0.001516308 -0.021392377 15 6 0.011755252 -0.027527848 0.059715261 16 1 0.003270108 0.000818173 0.002639300 17 1 0.002628836 0.003562193 0.000016827 18 1 -0.004048622 0.020127315 -0.035078702 19 1 -0.001817458 -0.003279000 0.003245187 20 1 -0.000468784 -0.002262191 -0.000329112 21 1 0.001914924 0.000940160 0.001069497 22 1 0.000615499 0.003777924 0.001837282 23 1 0.000496736 0.001057400 -0.005952885 ------------------------------------------------------------------- Cartesian Forces: Max 0.061064278 RMS 0.020185468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062427721 RMS 0.010961683 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.42D-02 DEPred=-8.30D-02 R= 2.91D-01 Trust test= 2.91D-01 RLast= 1.51D+00 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -4.21251 0.00106 0.00810 0.00848 0.00995 Eigenvalues --- 0.01111 0.01313 0.01379 0.01465 0.01625 Eigenvalues --- 0.01647 0.02183 0.02264 0.02708 0.03525 Eigenvalues --- 0.03826 0.04281 0.04689 0.04976 0.05603 Eigenvalues --- 0.05711 0.06396 0.06741 0.06982 0.07547 Eigenvalues --- 0.08861 0.09422 0.10500 0.11099 0.11365 Eigenvalues --- 0.11620 0.11875 0.14719 0.15732 0.17054 Eigenvalues --- 0.18685 0.21434 0.21846 0.22657 0.23663 Eigenvalues --- 0.24467 0.25853 0.28244 0.28881 0.29363 Eigenvalues --- 0.30979 0.31172 0.32366 0.33306 0.33909 Eigenvalues --- 0.34320 0.35593 0.35835 0.35878 0.35970 Eigenvalues --- 0.44853 0.47537 0.51297 0.53089 0.93492 Eigenvalues --- 0.945381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.21256914D+00 EMin=-4.21250959D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 9.50D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.80D-03. Quartic linear search produced a step of -0.30111. Iteration 1 RMS(Cart)= 0.12328339 RMS(Int)= 0.01596674 Iteration 2 RMS(Cart)= 0.01731335 RMS(Int)= 0.00276098 Iteration 3 RMS(Cart)= 0.00023145 RMS(Int)= 0.00275301 Iteration 4 RMS(Cart)= 0.00000359 RMS(Int)= 0.00275301 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00275301 Iteration 1 RMS(Cart)= 0.00151925 RMS(Int)= 0.00055107 Iteration 2 RMS(Cart)= 0.00051312 RMS(Int)= 0.00060930 Iteration 3 RMS(Cart)= 0.00018829 RMS(Int)= 0.00065610 Iteration 4 RMS(Cart)= 0.00007801 RMS(Int)= 0.00067806 Iteration 5 RMS(Cart)= 0.00003634 RMS(Int)= 0.00068825 Iteration 6 RMS(Cart)= 0.00001825 RMS(Int)= 0.00069316 Iteration 7 RMS(Cart)= 0.00000951 RMS(Int)= 0.00069561 Iteration 8 RMS(Cart)= 0.00000503 RMS(Int)= 0.00069686 Iteration 9 RMS(Cart)= 0.00000268 RMS(Int)= 0.00069752 Iteration 10 RMS(Cart)= 0.00000143 RMS(Int)= 0.00069786 Iteration 11 RMS(Cart)= 0.00000077 RMS(Int)= 0.00069804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81069 -0.00081 0.00209 0.04207 0.04471 2.85539 R2 2.63907 0.00680 0.00667 0.02880 0.03472 2.67379 R3 2.25945 0.01035 0.00392 0.00553 0.00945 2.26891 R4 2.52144 0.03620 0.02474 -0.08892 -0.05930 2.46214 R5 1.88555 0.06243 0.09915 0.28039 0.37417 2.25971 R6 4.42107 0.00532 0.00000 0.00000 0.00000 4.42107 R7 2.82185 0.00600 0.00201 0.01371 0.01590 2.83776 R8 1.95828 0.03571 0.03257 0.18359 0.21807 2.17634 R9 3.96984 0.01684 0.00000 0.00000 -0.00001 3.96984 R10 2.60869 0.00447 0.00091 0.00536 0.00516 2.61386 R11 2.27439 -0.00337 -0.00035 -0.00113 -0.00149 2.27291 R12 4.00530 0.01761 -0.12301 -0.13224 -0.26629 3.73900 R13 3.88158 0.01046 -0.16866 0.12104 -0.05442 3.82716 R14 2.82570 0.02473 0.02750 -0.00055 0.02341 2.84911 R15 2.81151 0.02741 0.03181 0.05389 0.08433 2.89584 R16 1.96938 0.03949 0.03926 0.03533 0.07459 2.04398 R17 2.07094 0.00250 -0.00049 0.00473 0.00424 2.07518 R18 2.86934 -0.00199 -0.00508 0.00594 0.00029 2.86963 R19 2.07778 -0.00019 0.00004 -0.00147 -0.00143 2.07635 R20 2.06645 0.00056 0.00123 0.00583 0.00706 2.07351 R21 2.59236 0.00793 -0.01705 -0.14654 -0.16458 2.42778 R22 2.05713 0.00096 0.00214 0.00173 0.00386 2.06099 R23 2.78763 -0.02973 -0.03343 0.08468 0.05060 2.83823 R24 2.05386 -0.00119 -0.00091 -0.00291 -0.00382 2.05004 R25 2.69582 -0.02551 -0.03327 -0.08546 -0.11876 2.57706 R26 2.05098 0.00037 0.00033 0.00026 0.00059 2.05156 R27 2.05498 0.00018 0.00218 -0.00166 0.00053 2.05550 A1 1.87045 0.00510 0.01122 -0.02365 -0.01071 1.85974 A2 2.30074 -0.00727 -0.01520 0.00685 -0.00900 2.29174 A3 2.11117 0.00226 0.00422 0.01615 0.01958 2.13075 A4 1.89084 -0.00254 -0.01028 0.00206 -0.01043 1.88041 A5 1.95609 0.01112 -0.01409 0.05060 0.02831 1.98440 A6 2.43348 -0.00838 0.01997 -0.04774 -0.01749 2.41598 A7 1.88124 -0.00830 -0.00094 0.03988 0.03912 1.92036 A8 2.53273 -0.00742 -0.00512 0.00678 0.00613 2.53886 A9 1.85254 0.01553 0.01049 -0.04338 -0.03731 1.81524 A10 1.87984 0.00613 0.00713 -0.02715 -0.01892 1.86092 A11 2.25523 -0.00396 -0.01037 -0.00360 -0.01449 2.24074 A12 2.14808 -0.00216 0.00321 0.03075 0.03344 2.18152 A13 1.89962 -0.00030 -0.00653 0.00866 0.00248 1.90210 A14 1.56737 -0.02168 0.03329 0.00052 0.03062 1.59799 A15 1.36263 -0.00145 0.07272 -0.08512 -0.01113 1.35150 A16 2.05943 -0.02364 -0.04267 0.04763 0.00330 2.06273 A17 1.85428 0.00771 -0.00951 -0.03294 -0.04192 1.81236 A18 1.92775 0.00871 0.02314 -0.01373 0.00955 1.93730 A19 1.88373 0.00966 0.01926 0.01749 0.04024 1.92396 A20 1.90723 0.00450 0.00856 -0.01072 -0.00327 1.90395 A21 1.81426 -0.00471 0.00508 -0.01501 -0.00985 1.80440 A22 1.86278 0.01186 0.00913 -0.02614 -0.01519 1.84760 A23 1.92399 -0.00408 0.01132 -0.00951 -0.00115 1.92283 A24 1.94178 -0.00029 0.00056 0.02031 0.02228 1.96406 A25 1.89818 -0.00479 -0.01794 0.01180 -0.00494 1.89324 A26 1.99263 -0.00662 -0.00470 0.01076 0.00404 1.99667 A27 1.84451 0.00331 0.00112 -0.00721 -0.00544 1.83907 A28 1.44598 0.01250 0.05291 0.09690 0.15000 1.59598 A29 2.09631 -0.00064 -0.03936 -0.01641 -0.05300 2.04331 A30 1.54768 -0.00967 -0.02284 -0.02262 -0.04909 1.49860 A31 2.10165 -0.01619 0.00860 -0.02842 -0.01886 2.08279 A32 2.08410 0.00183 -0.01993 0.00676 -0.01656 2.06754 A33 2.01627 0.01336 0.01238 -0.00244 0.01008 2.02635 A34 2.01556 0.01368 0.00763 0.01154 0.02046 2.03603 A35 2.13935 -0.00718 -0.00315 -0.00628 -0.00864 2.13071 A36 2.09785 -0.00542 0.00335 -0.01010 -0.00557 2.09228 A37 2.03846 0.00792 0.00697 0.02306 0.03170 2.07016 A38 2.11757 -0.00545 0.00023 -0.00140 -0.00171 2.11586 A39 2.08697 -0.00162 -0.00065 -0.02339 -0.02411 2.06287 A40 1.59806 0.00621 0.02307 0.12363 0.14652 1.74458 A41 2.21657 -0.00907 -0.06600 -0.01626 -0.08255 2.13402 A42 1.34772 -0.00007 0.01015 -0.02787 -0.01620 1.33152 A43 2.06246 0.00658 0.02683 -0.09381 -0.06410 1.99836 A44 2.01408 -0.00557 0.00885 0.01586 0.02206 2.03614 A45 2.07311 -0.00100 -0.01970 0.04286 0.02477 2.09788 D1 0.05619 -0.00160 -0.02758 0.00537 -0.02216 0.03403 D2 3.13368 0.00034 0.03720 0.05948 0.10225 -3.04725 D3 -3.13009 0.00075 -0.01120 -0.01212 -0.02506 3.12803 D4 -0.05260 0.00269 0.05358 0.04199 0.09935 0.04675 D5 -0.07211 0.00105 0.02697 -0.00252 0.02432 -0.04779 D6 3.10832 -0.00069 0.01260 0.01281 0.02768 3.13600 D7 -0.01863 0.00135 0.01688 -0.00637 0.01080 -0.00782 D8 2.88018 0.00210 0.06531 0.01324 0.07514 2.95532 D9 -3.06882 -0.00273 -0.08270 -0.09063 -0.16386 3.05050 D10 -0.17001 -0.00198 -0.03427 -0.07102 -0.09953 -0.26954 D11 1.53074 0.00521 0.05226 -0.10931 -0.06175 1.46899 D12 -1.70448 0.00889 0.15378 -0.02484 0.11849 -1.58599 D13 -0.02550 -0.00064 -0.00092 0.00463 0.00388 -0.02162 D14 3.12509 -0.00122 -0.00837 0.00415 -0.00539 3.11970 D15 -3.02347 0.00111 -0.02897 -0.01004 -0.03585 -3.05932 D16 0.12713 0.00053 -0.03642 -0.01052 -0.04512 0.08201 D17 1.49991 0.00262 -0.08662 0.03925 -0.03772 1.46219 D18 -1.88231 0.00160 -0.03892 0.06490 0.03017 -1.85214 D19 0.06136 -0.00040 -0.01673 -0.00088 -0.01820 0.04316 D20 -3.08856 0.00013 -0.00969 -0.00062 -0.00962 -3.09818 D21 2.02230 0.00328 -0.03400 0.02337 -0.00342 2.01888 D22 -0.09191 0.01489 -0.06296 0.00176 -0.05832 -0.15023 D23 -2.16887 0.00542 -0.05710 0.02422 -0.02838 -2.19725 D24 -1.54791 -0.01896 -0.00416 -0.03636 -0.04279 -1.59070 D25 0.68134 -0.00932 0.01196 -0.05698 -0.04675 0.63459 D26 2.71579 -0.01175 -0.00829 -0.02538 -0.03431 2.68148 D27 -0.50555 -0.00324 -0.03279 0.01858 -0.01643 -0.52198 D28 1.55304 -0.00429 -0.04272 0.01249 -0.03151 1.52153 D29 -2.68976 -0.00293 -0.03364 0.01007 -0.02521 -2.71498 D30 1.60978 -0.00008 -0.04009 0.04679 0.00492 1.61470 D31 -2.61482 -0.00113 -0.05002 0.04070 -0.01016 -2.62498 D32 -0.57443 0.00023 -0.04094 0.03828 -0.00387 -0.57829 D33 -2.71646 0.00251 -0.02844 0.00575 -0.02372 -2.74018 D34 -0.65787 0.00146 -0.03837 -0.00034 -0.03880 -0.69667 D35 1.38251 0.00282 -0.02929 -0.00276 -0.03250 1.35001 D36 2.15712 -0.00295 0.00915 -0.03848 -0.02915 2.12797 D37 -0.18564 0.00003 0.06042 -0.06113 0.00089 -0.18475 D38 -2.78944 0.00044 0.03150 -0.01124 0.02291 -2.76653 D39 0.05699 -0.00472 0.03532 -0.04162 -0.00823 0.04876 D40 -2.28576 -0.00174 0.08658 -0.06426 0.02180 -2.26396 D41 1.39361 -0.00132 0.05767 -0.01437 0.04383 1.43744 D42 -1.90530 -0.00638 0.01349 -0.02772 -0.01589 -1.92119 D43 2.03513 -0.00340 0.06475 -0.05036 0.01415 2.04928 D44 -0.56868 -0.00299 0.03584 -0.00047 0.03618 -0.53250 D45 -1.17983 -0.00685 -0.00229 0.01747 0.01054 -1.16930 D46 0.92919 -0.00330 -0.01145 0.05134 0.03846 0.96765 D47 -2.65301 -0.00252 -0.00596 -0.01109 -0.01860 -2.67161 D48 3.02789 -0.00606 -0.01080 0.03693 0.02269 3.05057 D49 -1.14627 -0.00251 -0.01996 0.07079 0.05061 -1.09567 D50 1.55471 -0.00173 -0.01447 0.00837 -0.00646 1.54826 D51 0.97312 -0.00284 0.00203 0.03124 0.03042 1.00353 D52 3.08214 0.00071 -0.00713 0.06511 0.05834 3.14048 D53 -0.50006 0.00149 -0.00165 0.00268 0.00128 -0.49878 D54 1.17250 0.00715 0.09154 0.01200 0.10620 1.27870 D55 -1.70659 0.00319 0.04261 0.03379 0.07866 -1.62794 D56 -0.57274 0.00192 0.04411 -0.08774 -0.04475 -0.61749 D57 2.83135 -0.00203 -0.00482 -0.06594 -0.07229 2.75906 D58 2.99318 0.00360 0.04625 -0.03018 0.01721 3.01039 D59 0.11409 -0.00036 -0.00268 -0.00838 -0.01033 0.10376 D60 -0.22797 0.00090 -0.01923 0.00610 -0.01218 -0.24014 D61 -3.06742 -0.00200 -0.04806 0.01632 -0.03091 -3.09833 D62 2.65784 0.00438 0.02804 -0.01463 0.01411 2.67195 D63 -0.18161 0.00148 -0.00079 -0.00441 -0.00462 -0.18624 D64 -1.42882 -0.00764 -0.03055 -0.03152 -0.06534 -1.49416 D65 0.60011 0.00068 -0.03314 0.04485 0.01459 0.61470 D66 -3.09766 -0.00105 0.00378 -0.01710 -0.01050 -3.10816 D67 1.41619 -0.00553 -0.00216 -0.03776 -0.04349 1.37270 D68 -2.83807 0.00278 -0.00475 0.03862 0.03644 -2.80163 D69 -0.25266 0.00105 0.03217 -0.02333 0.01135 -0.24131 Item Value Threshold Converged? Maximum Force 0.063024 0.000450 NO RMS Force 0.010862 0.000300 NO Maximum Displacement 0.475401 0.001800 NO RMS Displacement 0.134474 0.001200 NO Predicted change in Energy=-7.370676D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385616 0.936135 0.604848 2 6 0 0.484623 0.145501 -0.315073 3 6 0 -0.741929 0.523252 -0.090474 4 6 0 -0.768717 1.570441 0.985496 5 8 0 0.540658 1.753835 1.391853 6 1 0 1.063859 -0.668460 -0.972237 7 1 0 -1.832560 0.472153 -0.456889 8 8 0 -1.718439 2.157266 1.433069 9 8 0 2.576424 0.916675 0.757044 10 6 0 -1.200792 -2.196716 -0.491328 11 6 0 0.113916 -2.915218 -0.322782 12 6 0 0.990977 -1.988132 0.500172 13 6 0 0.569753 -1.570170 1.639646 14 6 0 -0.903455 -1.302216 1.756466 15 6 0 -1.647615 -1.235816 0.615611 16 1 0 -0.033027 -3.846863 0.240880 17 1 0 0.551790 -3.221147 -1.281240 18 1 0 -1.086536 -1.663881 -1.425645 19 1 0 -2.012751 -2.905787 -0.700714 20 1 0 1.246651 -1.212984 2.408473 21 1 0 -1.333179 -0.909303 2.672747 22 1 0 -2.710832 -1.012300 0.668110 23 1 0 2.073232 -2.058424 0.385024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511008 0.000000 3 C 2.276048 1.302909 0.000000 4 C 2.277803 2.300607 1.501677 0.000000 5 O 1.414908 2.345949 2.314445 1.383193 0.000000 6 H 2.272763 1.195789 2.336355 3.493384 3.424934 7 H 3.420412 2.344387 1.151671 2.102017 3.269973 8 O 3.436898 3.457843 2.438187 1.202771 2.295207 9 O 1.200653 2.473819 3.447396 3.416075 2.290887 10 C 4.207833 2.890963 2.787376 4.069296 4.710188 11 C 4.160605 3.083097 3.550988 4.755184 4.992208 12 C 2.952632 2.339532 3.107873 3.999438 3.873009 13 C 2.831608 2.602249 3.015997 3.476039 3.333354 14 C 3.402394 2.883387 2.601847 2.977366 3.399684 15 C 3.730680 2.705669 2.100748 2.963841 3.785380 16 H 5.002208 4.063990 4.439622 5.517506 5.746448 17 H 4.640645 3.503185 4.136684 5.462705 5.647654 18 H 4.122441 2.641169 2.585534 4.046659 4.718775 19 H 5.292802 3.961812 3.707518 4.942423 5.710588 20 H 2.809108 3.137495 3.635066 3.719412 3.214647 21 H 3.882486 3.652956 3.168151 3.051977 3.499179 22 H 4.536660 3.538091 2.609588 3.247014 4.329838 23 H 3.080344 2.805548 3.849192 4.648215 4.230343 6 7 8 9 10 6 H 0.000000 7 H 3.155285 0.000000 8 O 4.638039 2.534674 0.000000 9 O 2.791223 4.594603 4.521274 0.000000 10 C 2.774073 2.742841 4.788363 5.051633 0.000000 11 C 2.524303 3.909097 5.671916 4.681173 1.507684 12 C 1.978594 3.865401 5.039400 3.319267 2.414628 13 C 2.806983 3.786508 4.378615 3.315134 2.840499 14 C 3.423126 2.985056 3.568865 4.246397 2.437440 15 C 3.192999 2.025245 3.490882 4.742966 1.532414 16 H 3.574500 4.730655 6.349133 5.455910 2.150067 17 H 2.621814 4.472711 6.438069 5.037392 2.178294 18 H 2.412600 2.461235 4.813804 4.984043 1.081627 19 H 3.813776 3.391519 5.502196 6.147911 1.098136 20 H 3.429158 4.531173 4.593665 3.005156 3.920020 21 H 4.369177 3.457228 3.330026 4.721135 3.418528 22 H 4.130043 2.059268 3.408248 5.628848 2.242177 23 H 2.189290 4.729466 5.766039 3.040200 3.392101 11 12 13 14 15 11 C 0.000000 12 C 1.518544 0.000000 13 C 2.422409 1.284727 0.000000 14 C 2.821364 2.374369 1.501928 0.000000 15 C 2.608441 2.746174 2.465189 1.363720 0.000000 16 H 1.098758 2.137918 2.739200 3.087049 3.092714 17 H 1.097254 2.210574 3.355238 3.876556 3.518091 18 H 2.055052 2.851310 3.485410 3.207826 2.159809 19 H 2.160008 3.362528 3.732356 3.136831 2.157508 20 H 3.411810 2.075533 1.084836 2.248563 3.404652 21 H 3.884711 3.359413 2.263889 1.085641 2.106488 22 H 3.547135 3.831950 3.466603 2.129596 1.087725 23 H 2.252554 1.090631 2.018147 3.363535 3.817663 16 17 18 19 20 16 H 0.000000 17 H 1.746534 0.000000 18 H 2.941530 2.264960 0.000000 19 H 2.385693 2.648270 1.710477 0.000000 20 H 3.643261 4.257879 4.510824 4.812103 0.000000 21 H 4.029098 4.952954 4.174571 3.978443 2.611051 22 H 3.922743 4.395870 2.728865 2.438502 4.327911 23 H 2.766878 2.538335 3.663103 4.311856 2.343577 21 22 23 21 H 0.000000 22 H 2.434565 0.000000 23 H 4.261196 4.905281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323619 1.291001 -0.289070 2 6 0 -0.243937 0.518925 -1.011102 3 6 0 -0.529305 -0.748576 -0.913236 4 6 0 -1.793382 -0.931679 -0.123543 5 8 0 -2.208848 0.331636 0.256779 6 1 0 0.635514 1.207508 -1.438104 7 1 0 -0.274709 -1.809587 -1.281724 8 8 0 -2.363601 -1.955690 0.146475 9 8 0 -1.469935 2.469017 -0.108968 10 6 0 2.241072 -0.914719 -0.654638 11 6 0 2.752157 0.455130 -0.286647 12 6 0 1.566457 1.194577 0.307752 13 6 0 0.937253 0.678919 1.302097 14 6 0 0.810218 -0.817560 1.316233 15 6 0 1.098354 -1.508207 0.176181 16 1 0 3.533022 0.374261 0.482105 17 1 0 3.228317 0.967385 -1.132125 18 1 0 1.936941 -0.808647 -1.687193 19 1 0 3.063179 -1.641008 -0.705106 20 1 0 0.336160 1.278722 1.977220 21 1 0 0.259265 -1.328310 2.099943 22 1 0 0.985164 -2.589666 0.148236 23 1 0 1.544619 2.282775 0.238297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3066569 0.8296691 0.6206241 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.8318583655 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.598912676 A.U. after 15 cycles Convg = 0.3804D-08 -V/T = 2.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012963300 -0.008544914 -0.005461072 2 6 0.114787679 -0.023840602 -0.052820505 3 6 -0.112556605 0.035948163 0.001306227 4 6 0.010914247 -0.006779490 -0.004512695 5 8 0.004760959 0.006000323 0.004549321 6 1 -0.035531322 0.054396885 0.015085379 7 1 0.046658863 0.000764034 -0.014497021 8 8 0.006795121 -0.000512266 0.000500813 9 8 -0.004058226 0.002292883 -0.001543519 10 6 -0.025628731 0.006490544 -0.028862797 11 6 0.004221244 0.003714928 0.011923277 12 6 0.054951216 -0.069721307 -0.052391570 13 6 -0.084410952 0.037108615 0.087595077 14 6 0.027300031 -0.007803132 0.026238354 15 6 0.005018932 -0.054714966 0.017804253 16 1 0.004090512 0.001613416 0.003007819 17 1 -0.001083838 0.005773662 0.000086832 18 1 -0.007536959 0.010290878 -0.010673646 19 1 -0.000642962 -0.000274014 0.004966007 20 1 -0.002439098 0.001856951 0.002138140 21 1 0.005355521 0.001289441 0.003483888 22 1 0.001471467 0.003181489 -0.000867993 23 1 0.000526202 0.001468477 -0.007054570 ------------------------------------------------------------------- Cartesian Forces: Max 0.114787679 RMS 0.032250011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.101423763 RMS 0.014877702 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 ITU= 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.74391. Iteration 1 RMS(Cart)= 0.09374930 RMS(Int)= 0.00725202 Iteration 2 RMS(Cart)= 0.00947968 RMS(Int)= 0.00032485 Iteration 3 RMS(Cart)= 0.00003174 RMS(Int)= 0.00032396 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032396 Iteration 1 RMS(Cart)= 0.00022216 RMS(Int)= 0.00008764 Iteration 2 RMS(Cart)= 0.00008156 RMS(Int)= 0.00009720 Iteration 3 RMS(Cart)= 0.00003226 RMS(Int)= 0.00010556 Iteration 4 RMS(Cart)= 0.00001410 RMS(Int)= 0.00010978 Iteration 5 RMS(Cart)= 0.00000677 RMS(Int)= 0.00011184 Iteration 6 RMS(Cart)= 0.00000346 RMS(Int)= 0.00011287 Iteration 7 RMS(Cart)= 0.00000183 RMS(Int)= 0.00011340 Iteration 8 RMS(Cart)= 0.00000099 RMS(Int)= 0.00011367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85539 -0.01493 -0.03326 0.00000 -0.03337 2.82202 R2 2.67379 -0.00204 -0.02583 0.00000 -0.02573 2.64806 R3 2.26891 -0.00426 -0.00703 0.00000 -0.00703 2.26187 R4 2.46214 0.06422 0.04411 0.00000 0.04370 2.50584 R5 2.25971 -0.06387 -0.27835 0.00000 -0.27740 1.98231 R6 4.42107 0.00823 0.00000 0.00000 -0.00001 4.42107 R7 2.83776 -0.00131 -0.01183 0.00000 -0.01182 2.82593 R8 2.17634 -0.04064 -0.16222 0.00000 -0.16226 2.01408 R9 3.96984 0.02588 0.00000 0.00000 0.00001 3.96985 R10 2.61386 0.00276 -0.00384 0.00000 -0.00365 2.61020 R11 2.27291 -0.00543 0.00111 0.00000 0.00111 2.27401 R12 3.73900 0.03307 0.19810 0.00000 0.20020 3.93920 R13 3.82716 0.01825 0.04048 0.00000 0.04115 3.86831 R14 2.84911 0.01641 -0.01741 0.00000 -0.01713 2.83198 R15 2.89584 0.00037 -0.06274 0.00000 -0.06261 2.83323 R16 2.04398 0.01350 -0.05549 0.00000 -0.05549 1.98849 R17 2.07518 -0.00030 -0.00315 0.00000 -0.00315 2.07202 R18 2.86963 -0.00312 -0.00021 0.00000 -0.00023 2.86941 R19 2.07635 -0.00037 0.00107 0.00000 0.00107 2.07742 R20 2.07351 -0.00212 -0.00525 0.00000 -0.00525 2.06826 R21 2.42778 0.10142 0.12243 0.00000 0.12250 2.55028 R22 2.06099 0.00117 -0.00287 0.00000 -0.00287 2.05812 R23 2.83823 -0.03976 -0.03765 0.00000 -0.03765 2.80059 R24 2.05004 0.00060 0.00284 0.00000 0.00284 2.05288 R25 2.57706 0.02436 0.08835 0.00000 0.08832 2.66538 R26 2.05156 0.00129 -0.00044 0.00000 -0.00044 2.05113 R27 2.05550 -0.00083 -0.00039 0.00000 -0.00039 2.05511 A1 1.85974 0.00745 0.00797 0.00000 0.00774 1.86748 A2 2.29174 -0.00271 0.00670 0.00000 0.00681 2.29855 A3 2.13075 -0.00463 -0.01457 0.00000 -0.01444 2.11630 A4 1.88041 -0.00097 0.00776 0.00000 0.00826 1.88866 A5 1.98440 0.00415 -0.02106 0.00000 -0.01981 1.96459 A6 2.41598 -0.00336 0.01301 0.00000 0.01324 2.42923 A7 1.92036 -0.01922 -0.02910 0.00000 -0.02931 1.89105 A8 2.53886 -0.00430 -0.00456 0.00000 -0.00443 2.53443 A9 1.81524 0.02330 0.02775 0.00000 0.02812 1.84336 A10 1.86092 0.00997 0.01407 0.00000 0.01402 1.87494 A11 2.24074 -0.00027 0.01078 0.00000 0.01081 2.25155 A12 2.18152 -0.00970 -0.02488 0.00000 -0.02485 2.15667 A13 1.90210 0.00284 -0.00185 0.00000 -0.00179 1.90031 A14 1.59799 0.00729 -0.02278 0.00000 -0.02086 1.57713 A15 1.35150 0.01183 0.00828 0.00000 0.00849 1.35998 A16 2.06273 -0.01694 -0.00246 0.00000 -0.00199 2.06074 A17 1.81236 0.01006 0.03119 0.00000 0.03100 1.84336 A18 1.93730 0.00774 -0.00711 0.00000 -0.00721 1.93009 A19 1.92396 0.00177 -0.02993 0.00000 -0.03014 1.89383 A20 1.90395 0.00160 0.00243 0.00000 0.00234 1.90630 A21 1.80440 -0.00215 0.00733 0.00000 0.00742 1.81183 A22 1.84760 0.00847 0.01130 0.00000 0.01130 1.85890 A23 1.92283 -0.00053 0.00086 0.00000 0.00111 1.92394 A24 1.96406 -0.00305 -0.01657 0.00000 -0.01679 1.94727 A25 1.89324 -0.00335 0.00368 0.00000 0.00362 1.89686 A26 1.99667 -0.00508 -0.00301 0.00000 -0.00294 1.99373 A27 1.83907 0.00328 0.00404 0.00000 0.00405 1.84312 A28 1.59598 -0.00655 -0.11159 0.00000 -0.11208 1.48390 A29 2.04331 0.00542 0.03943 0.00000 0.03945 2.08275 A30 1.49860 -0.00210 0.03651 0.00000 0.03680 1.53540 A31 2.08279 -0.00893 0.01403 0.00000 0.01413 2.09692 A32 2.06754 0.00133 0.01232 0.00000 0.01244 2.07998 A33 2.02635 0.00970 -0.00750 0.00000 -0.00729 2.01906 A34 2.03603 -0.00353 -0.01522 0.00000 -0.01518 2.02085 A35 2.13071 0.00411 0.00643 0.00000 0.00644 2.13715 A36 2.09228 -0.00117 0.00414 0.00000 0.00412 2.09640 A37 2.07016 -0.00454 -0.02358 0.00000 -0.02370 2.04646 A38 2.11586 -0.00556 0.00127 0.00000 0.00134 2.11720 A39 2.06287 0.00971 0.01793 0.00000 0.01803 2.08090 A40 1.74458 -0.02938 -0.10900 0.00000 -0.10916 1.63542 A41 2.13402 0.00860 0.06141 0.00000 0.06134 2.19536 A42 1.33152 0.00718 0.01205 0.00000 0.01221 1.34373 A43 1.99836 0.02780 0.04768 0.00000 0.04741 2.04578 A44 2.03614 -0.01145 -0.01641 0.00000 -0.01622 2.01992 A45 2.09788 -0.01344 -0.01843 0.00000 -0.01829 2.07959 D1 0.03403 -0.00230 0.01649 0.00000 0.01644 0.05047 D2 -3.04725 0.00020 -0.07607 0.00000 -0.07634 -3.12359 D3 3.12803 0.00036 0.01864 0.00000 0.01872 -3.13644 D4 0.04675 0.00285 -0.07391 0.00000 -0.07407 -0.02732 D5 -0.04779 0.00140 -0.01809 0.00000 -0.01808 -0.06587 D6 3.13600 -0.00097 -0.02059 0.00000 -0.02069 3.11531 D7 -0.00782 0.00207 -0.00804 0.00000 -0.00803 -0.01585 D8 2.95532 0.00149 -0.05589 0.00000 -0.05568 2.89964 D9 3.05050 -0.00091 0.12190 0.00000 0.12113 -3.11155 D10 -0.26954 -0.00150 0.07404 0.00000 0.07348 -0.19606 D11 1.46899 0.01093 0.04594 0.00000 0.04650 1.51549 D12 -1.58599 0.01421 -0.08815 0.00000 -0.08732 -1.67331 D13 -0.02162 -0.00109 -0.00289 0.00000 -0.00291 -0.02453 D14 3.11970 -0.00102 0.00401 0.00000 0.00408 3.12378 D15 -3.05932 0.00051 0.02667 0.00000 0.02639 -3.03292 D16 0.08201 0.00058 0.03357 0.00000 0.03338 0.11539 D17 1.46219 0.00420 0.02806 0.00000 0.02713 1.48933 D18 -1.85214 0.00140 -0.02245 0.00000 -0.02290 -1.87504 D19 0.04316 -0.00026 0.01354 0.00000 0.01356 0.05672 D20 -3.09818 -0.00033 0.00716 0.00000 0.00704 -3.09114 D21 2.01888 -0.00019 0.00254 0.00000 0.00204 2.02092 D22 -0.15023 0.01250 0.04338 0.00000 0.04262 -0.10761 D23 -2.19725 0.00161 0.02111 0.00000 0.02097 -2.17627 D24 -1.59070 -0.00714 0.03183 0.00000 0.03152 -1.55918 D25 0.63459 0.00988 0.03478 0.00000 0.03506 0.66966 D26 2.68148 -0.00139 0.02552 0.00000 0.02547 2.70695 D27 -0.52198 -0.00408 0.01222 0.00000 0.01232 -0.50966 D28 1.52153 -0.00359 0.02344 0.00000 0.02357 1.54510 D29 -2.71498 -0.00174 0.01876 0.00000 0.01889 -2.69608 D30 1.61470 -0.00454 -0.00366 0.00000 -0.00363 1.61107 D31 -2.62498 -0.00405 0.00756 0.00000 0.00762 -2.61736 D32 -0.57829 -0.00220 0.00288 0.00000 0.00294 -0.57535 D33 -2.74018 0.00118 0.01764 0.00000 0.01760 -2.72258 D34 -0.69667 0.00168 0.02886 0.00000 0.02884 -0.66783 D35 1.35001 0.00353 0.02418 0.00000 0.02417 1.37418 D36 2.12797 0.00327 0.02169 0.00000 0.02172 2.14968 D37 -0.18475 -0.00308 -0.00066 0.00000 -0.00087 -0.18562 D38 -2.76653 -0.00370 -0.01704 0.00000 -0.01720 -2.78374 D39 0.04876 0.00052 0.00613 0.00000 0.00623 0.05498 D40 -2.26396 -0.00583 -0.01622 0.00000 -0.01636 -2.28032 D41 1.43744 -0.00646 -0.03261 0.00000 -0.03269 1.40475 D42 -1.92119 0.00127 0.01182 0.00000 0.01200 -1.90919 D43 2.04928 -0.00508 -0.01053 0.00000 -0.01059 2.03869 D44 -0.53250 -0.00570 -0.02691 0.00000 -0.02692 -0.55943 D45 -1.16930 -0.00214 -0.00784 0.00000 -0.00701 -1.17631 D46 0.96765 -0.00350 -0.02861 0.00000 -0.02859 0.93906 D47 -2.67161 0.00381 0.01384 0.00000 0.01395 -2.65766 D48 3.05057 -0.00434 -0.01688 0.00000 -0.01627 3.03430 D49 -1.09567 -0.00570 -0.03765 0.00000 -0.03785 -1.13352 D50 1.54826 0.00161 0.00480 0.00000 0.00469 1.55295 D51 1.00353 -0.00308 -0.02263 0.00000 -0.02203 0.98151 D52 3.14048 -0.00443 -0.04340 0.00000 -0.04361 3.09687 D53 -0.49878 0.00288 -0.00095 0.00000 -0.00107 -0.49985 D54 1.27870 -0.00607 -0.07900 0.00000 -0.07929 1.19940 D55 -1.62794 -0.00303 -0.05851 0.00000 -0.05867 -1.68661 D56 -0.61749 0.00518 0.03329 0.00000 0.03329 -0.58419 D57 2.75906 0.00823 0.05378 0.00000 0.05392 2.81298 D58 3.01039 0.00020 -0.01280 0.00000 -0.01304 2.99734 D59 0.10376 0.00325 0.00769 0.00000 0.00758 0.11134 D60 -0.24014 0.00579 0.00906 0.00000 0.00910 -0.23104 D61 -3.09833 0.00577 0.02299 0.00000 0.02311 -3.07521 D62 2.67195 0.00357 -0.01050 0.00000 -0.01059 2.66136 D63 -0.18624 0.00355 0.00344 0.00000 0.00342 -0.18282 D64 -1.49416 0.00905 0.04860 0.00000 0.04890 -1.44526 D65 0.61470 0.00107 -0.01086 0.00000 -0.01095 0.60375 D66 -3.10816 0.00308 0.00781 0.00000 0.00771 -3.10046 D67 1.37270 0.00665 0.03235 0.00000 0.03264 1.40534 D68 -2.80163 -0.00133 -0.02711 0.00000 -0.02721 -2.82884 D69 -0.24131 0.00068 -0.00844 0.00000 -0.00855 -0.24986 Item Value Threshold Converged? Maximum Force 0.100537 0.000450 NO RMS Force 0.014684 0.000300 NO Maximum Displacement 0.356111 0.001800 NO RMS Displacement 0.100004 0.001200 NO Predicted change in Energy=-9.417331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381118 0.906312 0.473910 2 6 0 0.466297 0.074795 -0.363806 3 6 0 -0.779003 0.467077 -0.132061 4 6 0 -0.746011 1.561383 0.886609 5 8 0 0.573783 1.751308 1.247094 6 1 0 0.984055 -0.607235 -0.969736 7 1 0 -1.788813 0.419721 -0.469673 8 8 0 -1.659944 2.191377 1.351259 9 8 0 2.572615 0.910654 0.587756 10 6 0 -1.174727 -2.121402 -0.480133 11 6 0 0.133205 -2.840206 -0.344141 12 6 0 0.993527 -1.999026 0.582073 13 6 0 0.529104 -1.638092 1.796703 14 6 0 -0.930022 -1.393224 1.882339 15 6 0 -1.637535 -1.275389 0.667871 16 1 0 -0.020940 -3.826092 0.117136 17 1 0 0.586202 -3.039520 -1.320328 18 1 0 -1.073421 -1.506964 -1.328342 19 1 0 -1.972125 -2.821028 -0.757480 20 1 0 1.185170 -1.307391 2.596919 21 1 0 -1.389710 -1.039878 2.799916 22 1 0 -2.702589 -1.057077 0.694268 23 1 0 2.077432 -2.042264 0.484906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493348 0.000000 3 C 2.286100 1.326034 0.000000 4 C 2.263651 2.289798 1.495420 0.000000 5 O 1.401292 2.327498 2.319773 1.381260 0.000000 6 H 2.128990 1.048994 2.228053 3.337971 3.262726 7 H 3.342990 2.283791 1.065805 2.056776 3.209715 8 O 3.416020 3.455759 2.439160 1.203356 2.279045 9 O 1.196931 2.457784 3.456623 3.395002 2.266441 10 C 4.075487 2.744043 2.641586 3.951542 4.586772 11 C 4.032728 2.934036 3.437328 4.654219 4.879358 12 C 2.933073 2.339528 3.119859 3.974324 3.831898 13 C 2.991605 2.757848 3.140544 3.562419 3.433962 14 C 3.551466 3.024889 2.746149 3.123307 3.543028 15 C 3.729573 2.704342 2.100752 2.981600 3.792931 16 H 4.948606 3.960508 4.366700 5.490237 5.721703 17 H 4.406901 3.260102 3.946136 5.273867 5.435424 18 H 3.885457 2.408946 2.326931 3.798415 4.467940 19 H 5.162715 3.806136 3.553354 4.838586 5.604125 20 H 3.073442 3.345610 3.801848 3.858042 3.398744 21 H 4.107973 3.833587 3.352665 3.292666 3.749303 22 H 4.536531 3.527392 2.589604 3.274374 4.350546 23 H 3.029699 2.792491 3.851840 4.595593 4.151275 6 7 8 9 10 6 H 0.000000 7 H 2.998916 0.000000 8 O 4.495551 2.543849 0.000000 9 O 2.693193 4.514557 4.487510 0.000000 10 C 2.681930 2.614291 4.710573 4.937238 0.000000 11 C 2.470116 3.786428 5.604159 4.570351 1.498619 12 C 2.084535 3.833787 5.019167 3.310557 2.417557 13 C 2.987111 3.839765 4.433417 3.483331 2.884547 14 C 3.523606 3.091319 3.696512 4.387740 2.484230 15 C 3.162423 2.047020 3.533552 4.744531 1.499281 16 H 3.542929 4.636448 6.357620 5.420773 2.143344 17 H 2.489420 4.281432 6.288468 4.815651 2.156325 18 H 2.274053 2.227378 4.604563 4.775969 1.052262 19 H 3.699315 3.258664 5.446875 6.032394 1.096468 20 H 3.640288 4.607763 4.678431 3.298707 3.962320 21 H 4.475736 3.602766 3.551428 4.939458 3.460439 22 H 4.069718 2.090617 3.474363 5.631259 2.201447 23 H 2.317491 4.681928 5.713341 2.995916 3.393244 11 12 13 14 15 11 C 0.000000 12 C 1.518424 0.000000 13 C 2.486972 1.349551 0.000000 14 C 2.860318 2.399526 1.482006 0.000000 15 C 2.570669 2.730110 2.469847 1.410458 0.000000 16 H 1.099322 2.140906 2.812622 3.140257 3.069654 17 H 1.094474 2.206280 3.418061 3.907211 3.465559 18 H 2.049911 2.857287 3.514426 3.215894 2.087275 19 H 2.145607 3.356365 3.765546 3.176987 2.128984 20 H 3.479366 2.138853 1.086338 2.234285 3.419052 21 H 3.930082 3.393908 2.246363 1.085410 2.159282 22 H 3.507074 3.815904 3.463637 2.160208 1.087518 23 H 2.259215 1.089110 2.069175 3.379179 3.797704 16 17 18 19 20 16 H 0.000000 17 H 1.747460 0.000000 18 H 2.928392 2.259013 0.000000 19 H 2.362674 2.628606 1.691248 0.000000 20 H 3.734687 4.324796 4.533072 4.848877 0.000000 21 H 4.102905 4.987906 4.166620 4.020792 2.596686 22 H 3.897662 4.336452 2.635818 2.398473 4.335597 23 H 2.778572 2.545026 3.674547 4.306845 2.407648 21 22 23 21 H 0.000000 22 H 2.481471 0.000000 23 H 4.287788 4.884980 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307732 1.288079 -0.279358 2 6 0 -0.233763 0.534567 -0.992728 3 6 0 -0.516022 -0.758973 -0.918911 4 6 0 -1.778401 -0.921314 -0.133846 5 8 0 -2.183780 0.338168 0.262704 6 1 0 0.485393 1.167059 -1.420697 7 1 0 -0.289811 -1.727497 -1.301963 8 8 0 -2.374517 -1.929658 0.141747 9 8 0 -1.470984 2.459527 -0.095780 10 6 0 2.119859 -0.859696 -0.777631 11 6 0 2.644368 0.498821 -0.423822 12 6 0 1.550662 1.190033 0.370939 13 6 0 1.024318 0.592906 1.460750 14 6 0 0.937971 -0.885616 1.407287 15 6 0 1.132679 -1.499009 0.152205 16 1 0 3.537262 0.408159 0.211023 17 1 0 2.969639 1.048566 -1.312558 18 1 0 1.667997 -0.751822 -1.721791 19 1 0 2.946456 -1.556338 -0.961123 20 1 0 0.475784 1.143846 2.219504 21 1 0 0.474226 -1.452815 2.208125 22 1 0 1.037824 -2.579267 0.070098 23 1 0 1.485849 2.277024 0.350696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2737397 0.8293385 0.6343048 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1796828613 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986179. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.631916041 A.U. after 14 cycles Convg = 0.7290D-08 -V/T = 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015351621 -0.002940548 0.002088486 2 6 0.061416308 0.019259356 -0.003798043 3 6 -0.046316533 0.030613237 0.025918346 4 6 0.007528271 -0.001433366 0.002778532 5 8 0.001734178 0.007869495 0.005792676 6 1 0.000523704 -0.003891921 -0.031318511 7 1 -0.000856480 -0.004005177 -0.030531693 8 8 0.003376828 -0.001564441 -0.001515487 9 8 0.006818567 -0.000560480 -0.003016997 10 6 -0.028056564 -0.015015440 -0.015606836 11 6 0.009210165 -0.001246851 0.017006889 12 6 0.028500023 -0.030066200 0.001774030 13 6 -0.060670771 0.013339899 0.016387003 14 6 0.018136022 -0.000983209 -0.010600479 15 6 0.012007576 -0.034103901 0.049684210 16 1 0.003461971 0.001060452 0.002766332 17 1 0.001692093 0.004125747 0.000099053 18 1 -0.004815297 0.017257845 -0.028507517 19 1 -0.001505268 -0.002451227 0.003718786 20 1 -0.000922169 -0.001198594 0.000279679 21 1 0.002771338 0.001018713 0.001663539 22 1 0.000864789 0.003641569 0.001151665 23 1 0.000452871 0.001275042 -0.006213661 ------------------------------------------------------------------- Cartesian Forces: Max 0.061416308 RMS 0.018378120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043996497 RMS 0.008847652 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00798 0.00857 0.00990 0.01096 Eigenvalues --- 0.01314 0.01376 0.01467 0.01626 0.01645 Eigenvalues --- 0.02175 0.02263 0.02744 0.03534 0.03833 Eigenvalues --- 0.04324 0.04735 0.04981 0.05614 0.05735 Eigenvalues --- 0.06381 0.06733 0.06964 0.07572 0.08848 Eigenvalues --- 0.09501 0.10542 0.11144 0.11415 0.11624 Eigenvalues --- 0.12409 0.14402 0.15684 0.17112 0.18639 Eigenvalues --- 0.21443 0.21597 0.22594 0.23605 0.24297 Eigenvalues --- 0.25660 0.27432 0.28885 0.29176 0.30999 Eigenvalues --- 0.31323 0.32362 0.33300 0.33905 0.34040 Eigenvalues --- 0.35556 0.35821 0.35869 0.35946 0.40825 Eigenvalues --- 0.47512 0.50293 0.53104 0.54289 0.93573 Eigenvalues --- 0.946821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.55631991D-02 EMin= 1.06829272D-03 Quartic linear search produced a step of -0.01190. Iteration 1 RMS(Cart)= 0.06115039 RMS(Int)= 0.00382340 Iteration 2 RMS(Cart)= 0.00363478 RMS(Int)= 0.00197461 Iteration 3 RMS(Cart)= 0.00005496 RMS(Int)= 0.00197440 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00197440 Iteration 1 RMS(Cart)= 0.00105191 RMS(Int)= 0.00045741 Iteration 2 RMS(Cart)= 0.00038856 RMS(Int)= 0.00050771 Iteration 3 RMS(Cart)= 0.00016698 RMS(Int)= 0.00055689 Iteration 4 RMS(Cart)= 0.00008181 RMS(Int)= 0.00058491 Iteration 5 RMS(Cart)= 0.00004290 RMS(Int)= 0.00060005 Iteration 6 RMS(Cart)= 0.00002307 RMS(Int)= 0.00060818 Iteration 7 RMS(Cart)= 0.00001249 RMS(Int)= 0.00061255 Iteration 8 RMS(Cart)= 0.00000678 RMS(Int)= 0.00061491 Iteration 9 RMS(Cart)= 0.00000368 RMS(Int)= 0.00061618 Iteration 10 RMS(Cart)= 0.00000199 RMS(Int)= 0.00061687 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00061724 Iteration 12 RMS(Cart)= 0.00000059 RMS(Int)= 0.00061744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82202 -0.00459 -0.00013 -0.02215 -0.02257 2.79944 R2 2.64806 0.00424 -0.00011 0.00222 0.00213 2.65019 R3 2.26187 0.00649 -0.00003 0.00633 0.00630 2.26818 R4 2.50584 0.04400 0.00019 0.06006 0.05763 2.56347 R5 1.98231 0.01482 -0.00115 0.02157 0.02043 2.00274 R6 4.42107 0.00401 0.00000 0.00000 0.00001 4.42107 R7 2.82593 0.00407 -0.00005 0.00164 0.00180 2.82773 R8 2.01408 0.01120 -0.00066 0.01755 0.01818 2.03226 R9 3.96985 0.01849 0.00000 0.00000 -0.00001 3.96984 R10 2.61020 0.00385 -0.00002 0.00906 0.00923 2.61944 R11 2.27401 -0.00396 0.00000 -0.00160 -0.00159 2.27242 R12 3.93920 0.02267 0.00079 0.20196 0.20638 4.14558 R13 3.86831 0.01234 0.00016 0.06866 0.07847 3.94678 R14 2.83198 0.02155 -0.00007 0.05571 0.05673 2.88871 R15 2.83323 0.01827 -0.00026 0.04297 0.04306 2.87629 R16 1.98849 0.03260 -0.00023 0.07048 0.07025 2.05874 R17 2.07202 0.00172 -0.00001 0.00070 0.00069 2.07271 R18 2.86941 -0.00284 0.00000 -0.01355 -0.01182 2.85759 R19 2.07742 -0.00028 0.00000 -0.00062 -0.00062 2.07680 R20 2.06826 -0.00013 -0.00002 -0.00019 -0.00021 2.06804 R21 2.55028 0.02738 0.00050 0.05209 0.05275 2.60303 R22 2.05812 0.00096 -0.00001 -0.00189 -0.00190 2.05622 R23 2.80059 -0.03224 -0.00015 -0.09552 -0.09486 2.70572 R24 2.05288 -0.00072 0.00001 0.00198 0.00199 2.05487 R25 2.66538 -0.01428 0.00036 -0.00376 -0.00319 2.66219 R26 2.05113 0.00056 0.00000 0.00099 0.00099 2.05212 R27 2.05511 -0.00009 0.00000 0.00121 0.00121 2.05632 A1 1.86748 0.00594 0.00004 0.00975 0.00907 1.87654 A2 2.29855 -0.00619 0.00003 -0.01254 -0.01218 2.28636 A3 2.11630 0.00034 -0.00006 0.00321 0.00346 2.11976 A4 1.88866 -0.00243 0.00003 0.00442 0.00550 1.89416 A5 1.96459 0.00852 -0.00010 0.05312 0.05493 2.01952 A6 2.42923 -0.00598 0.00005 -0.05789 -0.06074 2.36849 A7 1.89105 -0.01117 -0.00012 -0.02373 -0.02402 1.86704 A8 2.53443 -0.00626 -0.00002 -0.08569 -0.08796 2.44648 A9 1.84336 0.01722 0.00011 0.09455 0.09349 1.93685 A10 1.87494 0.00725 0.00006 0.01375 0.01387 1.88881 A11 2.25155 -0.00305 0.00004 -0.00204 -0.00203 2.24952 A12 2.15667 -0.00419 -0.00010 -0.01170 -0.01183 2.14485 A13 1.90031 0.00050 -0.00001 -0.00487 -0.00522 1.89509 A14 1.57713 -0.01301 -0.00012 -0.10775 -0.10593 1.47121 A15 1.35998 0.00228 0.00003 -0.03384 -0.03782 1.32217 A16 2.06074 -0.02245 -0.00002 -0.08075 -0.08028 1.98046 A17 1.84336 0.00874 0.00013 0.05754 0.05593 1.89929 A18 1.93009 0.00855 -0.00003 0.02154 0.02096 1.95105 A19 1.89383 0.00725 -0.00012 0.00821 0.01026 1.90409 A20 1.90630 0.00418 0.00001 0.00074 -0.00077 1.90553 A21 1.81183 -0.00405 0.00003 0.00479 0.00390 1.81573 A22 1.85890 0.01053 0.00005 0.04663 0.04740 1.90630 A23 1.92394 -0.00274 0.00000 -0.02746 -0.02775 1.89619 A24 1.94727 -0.00113 -0.00007 -0.00410 -0.00403 1.94323 A25 1.89686 -0.00447 0.00002 -0.00849 -0.00749 1.88937 A26 1.99373 -0.00592 -0.00001 -0.02225 -0.02345 1.97028 A27 1.84312 0.00324 0.00002 0.01287 0.01274 1.85586 A28 1.48390 0.00731 -0.00045 -0.00879 -0.00904 1.47485 A29 2.08275 0.00014 0.00016 0.00144 0.00116 2.08391 A30 1.53540 -0.00709 0.00015 -0.01812 -0.01812 1.51728 A31 2.09692 -0.01345 0.00006 -0.03155 -0.03240 2.06451 A32 2.07998 0.00117 0.00005 0.00118 0.00141 2.08139 A33 2.01906 0.01214 -0.00003 0.04137 0.04184 2.06090 A34 2.02085 0.00932 -0.00006 0.04028 0.04018 2.06103 A35 2.13715 -0.00447 0.00003 -0.02840 -0.02862 2.10853 A36 2.09640 -0.00432 0.00002 -0.01002 -0.00990 2.08650 A37 2.04646 0.00435 -0.00010 -0.01136 -0.01228 2.03418 A38 2.11720 -0.00538 0.00000 -0.00702 -0.00737 2.10983 A39 2.08090 0.00148 0.00007 0.01246 0.01318 2.09407 A40 1.63542 -0.00458 -0.00044 -0.04735 -0.04931 1.58611 A41 2.19536 -0.00359 0.00025 -0.01108 -0.01232 2.18303 A42 1.34373 0.00207 0.00005 0.01087 0.01400 1.35773 A43 2.04578 0.01275 0.00020 0.05419 0.05496 2.10073 A44 2.01992 -0.00738 -0.00007 -0.01146 -0.01112 2.00880 A45 2.07959 -0.00439 -0.00008 -0.02221 -0.02347 2.05613 D1 0.05047 -0.00186 0.00007 0.00187 0.00195 0.05242 D2 -3.12359 0.00037 -0.00031 -0.00772 -0.00628 -3.12987 D3 -3.13644 0.00053 0.00008 0.01308 0.01244 -3.12400 D4 -0.02732 0.00276 -0.00030 0.00348 0.00421 -0.02311 D5 -0.06587 0.00117 -0.00007 -0.00931 -0.00952 -0.07539 D6 3.11531 -0.00070 -0.00008 -0.01858 -0.01829 3.09702 D7 -0.01585 0.00162 -0.00003 0.00598 0.00608 -0.00977 D8 2.89964 0.00195 -0.00023 -0.09350 -0.08444 2.81520 D9 -3.11155 -0.00202 0.00051 0.01544 0.01271 -3.09884 D10 -0.19606 -0.00168 0.00031 -0.08404 -0.07780 -0.27386 D11 1.51549 0.00640 0.00018 -0.02036 -0.01387 1.50161 D12 -1.67331 0.00993 -0.00037 -0.03107 -0.02195 -1.69526 D13 -0.02453 -0.00081 -0.00001 -0.01187 -0.01216 -0.03668 D14 3.12378 -0.00117 0.00002 -0.01320 -0.01450 3.10928 D15 -3.03292 0.00085 0.00011 0.06614 0.06987 -2.96306 D16 0.11539 0.00049 0.00014 0.06481 0.06752 0.18291 D17 1.48933 0.00400 0.00013 0.16852 0.16064 1.64997 D18 -1.87504 0.00240 -0.00009 0.06278 0.05883 -1.81621 D19 0.05672 -0.00036 0.00006 0.01273 0.01319 0.06991 D20 -3.09114 -0.00001 0.00003 0.01401 0.01540 -3.07574 D21 2.02092 0.00297 0.00002 0.04811 0.04790 2.06882 D22 -0.10761 0.01428 0.00019 0.09012 0.09097 -0.01664 D23 -2.17627 0.00434 0.00009 0.05228 0.05262 -2.12366 D24 -1.55918 -0.01543 0.00013 -0.10851 -0.10518 -1.66436 D25 0.66966 -0.00443 0.00014 -0.08585 -0.08360 0.58606 D26 2.70695 -0.00881 0.00011 -0.10698 -0.10417 2.60279 D27 -0.50966 -0.00307 0.00005 0.01075 0.01010 -0.49956 D28 1.54510 -0.00381 0.00009 0.01282 0.01285 1.55795 D29 -2.69608 -0.00222 0.00008 0.00890 0.00890 -2.68718 D30 1.61107 -0.00132 -0.00002 0.01447 0.01268 1.62375 D31 -2.61736 -0.00206 0.00003 0.01654 0.01542 -2.60193 D32 -0.57535 -0.00047 0.00001 0.01262 0.01148 -0.56387 D33 -2.72258 0.00235 0.00007 0.05938 0.05874 -2.66385 D34 -0.66783 0.00160 0.00012 0.06145 0.06148 -0.60634 D35 1.37418 0.00319 0.00010 0.05753 0.05754 1.43172 D36 2.14968 -0.00121 0.00009 -0.03633 -0.04083 2.10885 D37 -0.18562 -0.00054 0.00000 -0.01720 -0.01743 -0.20305 D38 -2.78374 -0.00079 -0.00007 -0.04647 -0.04813 -2.83187 D39 0.05498 -0.00309 0.00002 -0.06336 -0.06675 -0.01176 D40 -2.28032 -0.00243 -0.00006 -0.04423 -0.04335 -2.32367 D41 1.40475 -0.00268 -0.00013 -0.07350 -0.07405 1.33070 D42 -1.90919 -0.00421 0.00005 -0.07359 -0.07630 -1.98549 D43 2.03869 -0.00354 -0.00004 -0.05446 -0.05290 1.98579 D44 -0.55943 -0.00379 -0.00011 -0.08373 -0.08360 -0.64302 D45 -1.17631 -0.00474 -0.00004 -0.01135 -0.01140 -1.18771 D46 0.93906 -0.00335 -0.00012 -0.02303 -0.02282 0.91624 D47 -2.65766 -0.00056 0.00006 0.01471 0.01491 -2.64275 D48 3.03430 -0.00494 -0.00008 -0.00012 -0.00061 3.03369 D49 -1.13352 -0.00356 -0.00015 -0.01180 -0.01203 -1.14555 D50 1.55295 -0.00076 0.00002 0.02594 0.02570 1.57865 D51 0.98151 -0.00230 -0.00010 0.00322 0.00265 0.98415 D52 3.09687 -0.00092 -0.00018 -0.00845 -0.00877 3.08810 D53 -0.49985 0.00188 0.00000 0.02929 0.02896 -0.47089 D54 1.19940 0.00317 -0.00032 -0.01182 -0.01265 1.18675 D55 -1.68661 0.00139 -0.00024 -0.01913 -0.01900 -1.70561 D56 -0.58419 0.00261 0.00014 0.02113 0.02082 -0.56337 D57 2.81298 0.00082 0.00022 0.01382 0.01447 2.82746 D58 2.99734 0.00236 -0.00005 -0.00612 -0.00666 2.99068 D59 0.11134 0.00057 0.00003 -0.01343 -0.01301 0.09832 D60 -0.23104 0.00239 0.00004 0.01089 0.01193 -0.21911 D61 -3.07521 0.00036 0.00009 0.03099 0.03275 -3.04247 D62 2.66136 0.00405 -0.00004 0.01489 0.01513 2.67649 D63 -0.18282 0.00202 0.00001 0.03500 0.03595 -0.14687 D64 -1.44526 -0.00255 0.00020 0.02834 0.03283 -1.41243 D65 0.60375 0.00063 -0.00004 0.00245 0.00253 0.60628 D66 -3.10046 0.00020 0.00003 0.03733 0.03890 -3.06156 D67 1.40534 -0.00180 0.00013 0.00533 0.00863 1.41396 D68 -2.82884 0.00139 -0.00011 -0.02056 -0.02167 -2.85051 D69 -0.24986 0.00095 -0.00003 0.01432 0.01470 -0.23517 Item Value Threshold Converged? Maximum Force 0.045308 0.000450 NO RMS Force 0.008649 0.000300 NO Maximum Displacement 0.227196 0.001800 NO RMS Displacement 0.061849 0.001200 NO Predicted change in Energy=-2.308685D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412652 0.889127 0.474074 2 6 0 0.512983 0.098551 -0.397783 3 6 0 -0.768833 0.449202 -0.125455 4 6 0 -0.718824 1.481584 0.956585 5 8 0 0.606549 1.667251 1.317578 6 1 0 0.992251 -0.549767 -1.085661 7 1 0 -1.750044 0.396891 -0.562522 8 8 0 -1.625861 2.080079 1.471486 9 8 0 2.609906 0.911840 0.555982 10 6 0 -1.215045 -2.150254 -0.519126 11 6 0 0.144056 -2.822045 -0.323475 12 6 0 0.995207 -1.967378 0.588525 13 6 0 0.468417 -1.582234 1.801608 14 6 0 -0.943970 -1.362073 1.883862 15 6 0 -1.642409 -1.291253 0.662470 16 1 0 -0.011787 -3.795067 0.163078 17 1 0 0.626525 -3.031592 -1.283131 18 1 0 -1.175209 -1.530620 -1.414301 19 1 0 -2.003059 -2.881518 -0.736673 20 1 0 1.113843 -1.228097 2.601877 21 1 0 -1.395139 -0.970031 2.790507 22 1 0 -2.702663 -1.048901 0.697311 23 1 0 2.078119 -1.995857 0.486238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481402 0.000000 3 C 2.304744 1.356529 0.000000 4 C 2.264292 2.294438 1.496371 0.000000 5 O 1.402419 2.326379 2.336164 1.386146 0.000000 6 H 2.163314 1.059807 2.240837 3.350364 3.292339 7 H 3.364442 2.288544 1.075425 2.132524 3.271409 8 O 3.412589 3.463420 2.438131 1.202512 2.275472 9 O 1.200267 2.442988 3.477681 3.400814 2.272468 10 C 4.138728 2.838649 2.666693 3.951482 4.611402 11 C 4.002277 2.944743 3.402005 4.572127 4.802160 12 C 2.889114 2.339531 3.075949 3.868942 3.727345 13 C 2.959992 2.768456 3.061224 3.392726 3.288240 14 C 3.550926 3.076043 2.710857 2.999487 3.449869 15 C 3.758051 2.775140 2.100748 2.937369 3.773556 16 H 4.905855 3.968653 4.320901 5.382621 5.617128 17 H 4.367814 3.254923 3.924686 5.214888 5.370588 18 H 4.014743 2.556853 2.397073 3.860410 4.567735 19 H 5.229795 3.914859 3.604247 4.853148 5.632167 20 H 3.016532 3.334515 3.714315 3.661697 3.207774 21 H 4.087300 3.866263 3.302926 3.135457 3.623746 22 H 4.554295 3.585562 2.580882 3.225863 4.325863 23 H 2.960765 2.760017 3.802318 4.487396 4.034230 6 7 8 9 10 6 H 0.000000 7 H 2.947884 0.000000 8 O 4.506618 2.643053 0.000000 9 O 2.729119 4.530494 4.488280 0.000000 10 C 2.784722 2.603086 4.693296 5.016226 0.000000 11 C 2.542363 3.742501 5.512288 4.560237 1.528640 12 C 2.193747 3.801458 4.902197 3.301243 2.479022 13 C 3.110741 3.798370 4.231728 3.515390 2.922755 14 C 3.636875 3.119055 3.533192 4.423119 2.543435 15 C 3.247644 2.088545 3.467083 4.790317 1.522068 16 H 3.619311 4.595709 6.231734 5.402094 2.149102 17 H 2.516387 4.233421 6.228189 4.781923 2.179872 18 H 2.401658 2.184322 4.644137 4.916779 1.089436 19 H 3.811920 3.292767 5.443868 6.110644 1.096832 20 H 3.751379 4.566821 4.441598 3.317111 4.001843 21 H 4.571754 3.638302 3.331099 4.957310 3.518385 22 H 4.132858 2.141256 3.398436 5.664615 2.214882 23 H 2.396070 4.634649 5.594948 2.956749 3.446669 11 12 13 14 15 11 C 0.000000 12 C 1.512170 0.000000 13 C 2.481597 1.377467 0.000000 14 C 2.861408 2.409295 1.431808 0.000000 15 C 2.550857 2.723900 2.416173 1.408769 0.000000 16 H 1.098996 2.129669 2.794997 3.122422 3.029423 17 H 1.094361 2.184393 3.411928 3.909424 3.458642 18 H 2.144327 2.985427 3.611958 3.310552 2.142090 19 H 2.187321 3.403146 3.773487 3.208986 2.148631 20 H 3.469703 2.148068 1.087390 2.183595 3.370788 21 H 3.936491 3.399585 2.196714 1.085936 2.166303 22 H 3.505689 3.811781 3.399950 2.144523 1.088157 23 H 2.253624 1.088105 2.119534 3.389404 3.790759 16 17 18 19 20 16 H 0.000000 17 H 1.755522 0.000000 18 H 2.994895 2.348695 0.000000 19 H 2.368393 2.689954 1.723206 0.000000 20 H 3.715389 4.310842 4.632597 4.857447 0.000000 21 H 4.098521 4.993164 4.247710 4.057629 2.529262 22 H 3.881706 4.351633 2.650297 2.429865 4.269098 23 H 2.776562 2.512078 3.796398 4.351543 2.448512 21 22 23 21 H 0.000000 22 H 2.469273 0.000000 23 H 4.292493 4.878233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366650 1.251866 -0.275613 2 6 0 -0.267874 0.602128 -1.027332 3 6 0 -0.442763 -0.741890 -0.970753 4 6 0 -1.672736 -0.988395 -0.154954 5 8 0 -2.154819 0.235220 0.282956 6 1 0 0.418676 1.258619 -1.497288 7 1 0 -0.132054 -1.637305 -1.478915 8 8 0 -2.201526 -2.033687 0.116673 9 8 0 -1.611164 2.411105 -0.083211 10 6 0 2.218423 -0.748574 -0.799602 11 6 0 2.590594 0.654942 -0.321720 12 6 0 1.430007 1.242411 0.449369 13 6 0 0.894314 0.506963 1.483567 14 6 0 0.907430 -0.920520 1.373136 15 6 0 1.216256 -1.451192 0.105207 16 1 0 3.451338 0.578162 0.357261 17 1 0 2.911536 1.287351 -1.155195 18 1 0 1.803719 -0.679205 -1.804629 19 1 0 3.103201 -1.385467 -0.920333 20 1 0 0.274264 0.980541 2.240982 21 1 0 0.416642 -1.541641 2.116501 22 1 0 1.157582 -2.530362 -0.021429 23 1 0 1.293159 2.321778 0.463865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590623 0.8467820 0.6444483 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.8312423097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.657869731 A.U. after 14 cycles Convg = 0.8472D-08 -V/T = 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005833858 -0.002472840 0.000494470 2 6 0.030486939 0.007487067 -0.000643830 3 6 -0.025115118 0.017176647 0.017981028 4 6 0.000795154 0.000399813 -0.000898912 5 8 -0.000537414 0.002531170 0.001742867 6 1 -0.000858140 0.002153329 -0.023275378 7 1 0.006056481 0.002726920 -0.020673672 8 8 0.001826221 -0.000465818 -0.000012516 9 8 0.002737898 0.000611219 -0.001560177 10 6 -0.009772154 0.000729112 -0.008260037 11 6 -0.001620105 0.000680073 0.003029609 12 6 0.007187606 -0.012298557 0.015252941 13 6 -0.019615024 0.001862409 0.005028366 14 6 0.009009238 -0.002697456 -0.012652176 15 6 0.002221861 -0.021318798 0.026773060 16 1 0.003348114 0.000365288 0.001302977 17 1 0.000554325 0.001836509 -0.000367964 18 1 -0.002841650 0.001708127 -0.005109560 19 1 0.001486706 -0.003076888 0.003994650 20 1 -0.000228409 -0.002270351 0.000553511 21 1 0.000653058 0.000131317 -0.000013166 22 1 0.000489518 0.003348022 -0.000160916 23 1 -0.000431246 0.000853686 -0.002525171 ------------------------------------------------------------------- Cartesian Forces: Max 0.030486939 RMS 0.009228120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022068003 RMS 0.003853983 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 10 DE= -2.60D-02 DEPred=-2.31D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 5.37D-01 DXNew= 2.4000D+00 1.6117D+00 Trust test= 1.12D+00 RLast= 5.37D-01 DXMaxT set to 1.61D+00 ITU= 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00782 0.00876 0.01011 0.01112 Eigenvalues --- 0.01316 0.01379 0.01469 0.01636 0.01662 Eigenvalues --- 0.02227 0.02277 0.02725 0.03512 0.03826 Eigenvalues --- 0.04247 0.04727 0.04989 0.05564 0.05756 Eigenvalues --- 0.06386 0.06800 0.07079 0.07673 0.08852 Eigenvalues --- 0.09306 0.10300 0.11122 0.11406 0.11590 Eigenvalues --- 0.12263 0.14284 0.15919 0.16908 0.18564 Eigenvalues --- 0.21156 0.21566 0.22165 0.23601 0.24224 Eigenvalues --- 0.25774 0.26034 0.28069 0.29125 0.30965 Eigenvalues --- 0.31318 0.32364 0.33291 0.33605 0.33921 Eigenvalues --- 0.35553 0.35819 0.35868 0.35929 0.40457 Eigenvalues --- 0.42853 0.48966 0.53067 0.56450 0.93445 Eigenvalues --- 0.946701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.54176227D-02 EMin= 1.10783937D-03 Quartic linear search produced a step of 0.87493. Iteration 1 RMS(Cart)= 0.05632324 RMS(Int)= 0.02576151 Iteration 2 RMS(Cart)= 0.03627448 RMS(Int)= 0.00972814 Iteration 3 RMS(Cart)= 0.00206028 RMS(Int)= 0.00966048 Iteration 4 RMS(Cart)= 0.00003292 RMS(Int)= 0.00966046 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00966046 Iteration 1 RMS(Cart)= 0.00456444 RMS(Int)= 0.00160939 Iteration 2 RMS(Cart)= 0.00142473 RMS(Int)= 0.00177736 Iteration 3 RMS(Cart)= 0.00053932 RMS(Int)= 0.00192278 Iteration 4 RMS(Cart)= 0.00024737 RMS(Int)= 0.00199906 Iteration 5 RMS(Cart)= 0.00012468 RMS(Int)= 0.00203808 Iteration 6 RMS(Cart)= 0.00006467 RMS(Int)= 0.00205817 Iteration 7 RMS(Cart)= 0.00003376 RMS(Int)= 0.00206857 Iteration 8 RMS(Cart)= 0.00001764 RMS(Int)= 0.00207398 Iteration 9 RMS(Cart)= 0.00000921 RMS(Int)= 0.00207680 Iteration 10 RMS(Cart)= 0.00000481 RMS(Int)= 0.00207827 Iteration 11 RMS(Cart)= 0.00000251 RMS(Int)= 0.00207903 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00207943 Iteration 13 RMS(Cart)= 0.00000068 RMS(Int)= 0.00207964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79944 -0.00278 -0.01975 -0.00978 -0.03033 2.76912 R2 2.65019 0.00301 0.00186 0.00863 0.01002 2.66021 R3 2.26818 0.00263 0.00552 -0.00105 0.00446 2.27264 R4 2.56347 0.02207 0.05042 -0.01050 0.02880 2.59227 R5 2.00274 0.00721 0.01788 0.02161 0.03959 2.04233 R6 4.42107 0.00498 0.00001 0.00000 0.00000 4.42107 R7 2.82773 0.00008 0.00157 -0.02163 -0.01911 2.80862 R8 2.03226 0.00200 0.01591 0.02046 0.03187 2.06413 R9 3.96984 0.00987 -0.00001 0.00000 0.00000 3.96984 R10 2.61944 0.00147 0.00808 0.00442 0.01268 2.63212 R11 2.27242 -0.00161 -0.00139 -0.00072 -0.00211 2.27031 R12 4.14558 0.01606 0.18057 0.28178 0.47396 4.61954 R13 3.94678 0.01152 0.06866 0.19182 0.29726 4.24403 R14 2.88871 0.00405 0.04964 -0.03467 0.02180 2.91051 R15 2.87629 0.00270 0.03768 -0.03649 0.00211 2.87840 R16 2.05874 0.00507 0.06146 -0.05243 0.00904 2.06777 R17 2.07271 0.00019 0.00060 -0.00251 -0.00190 2.07081 R18 2.85759 -0.00011 -0.01034 0.01207 0.00927 2.86686 R19 2.07680 -0.00022 -0.00054 0.00107 0.00054 2.07734 R20 2.06804 0.00022 -0.00019 0.00118 0.00100 2.06904 R21 2.60303 0.00462 0.04616 -0.01301 0.03323 2.63627 R22 2.05622 -0.00021 -0.00166 -0.00265 -0.00432 2.05190 R23 2.70572 -0.01220 -0.08300 0.02905 -0.05072 2.65500 R24 2.05487 -0.00047 0.00174 -0.00113 0.00061 2.05548 R25 2.66219 -0.00954 -0.00279 0.00362 0.00279 2.66498 R26 2.05212 -0.00024 0.00087 0.00016 0.00104 2.05316 R27 2.05632 0.00026 0.00106 -0.00180 -0.00075 2.05557 A1 1.87654 0.00184 0.00793 -0.01161 -0.00604 1.87050 A2 2.28636 -0.00190 -0.01066 0.01206 0.00237 2.28873 A3 2.11976 0.00011 0.00303 0.00018 0.00418 2.12394 A4 1.89416 -0.00248 0.00481 -0.00210 0.00714 1.90130 A5 2.01952 0.00535 0.04806 0.06481 0.11226 2.13178 A6 2.36849 -0.00285 -0.05314 -0.06890 -0.13431 2.23417 A7 1.86704 -0.00281 -0.02101 0.01919 -0.00349 1.86355 A8 2.44648 -0.00491 -0.07696 -0.11629 -0.19535 2.25113 A9 1.93685 0.00726 0.08180 0.06044 0.12579 2.06264 A10 1.88881 0.00125 0.01214 -0.01819 -0.00558 1.88323 A11 2.24952 0.00045 -0.00178 0.01856 0.01654 2.26606 A12 2.14485 -0.00170 -0.01035 -0.00038 -0.01096 2.13389 A13 1.89509 0.00222 -0.00457 0.00997 0.00305 1.89813 A14 1.47121 -0.00639 -0.09268 -0.13876 -0.22207 1.24914 A15 1.32217 -0.00034 -0.03309 -0.08784 -0.13224 1.18993 A16 1.98046 -0.00695 -0.07024 0.04336 -0.02779 1.95267 A17 1.89929 0.00257 0.04893 -0.04745 -0.00268 1.89660 A18 1.95105 0.00118 0.01834 -0.03096 -0.01013 1.94092 A19 1.90409 0.00278 0.00898 0.00535 0.01702 1.92112 A20 1.90553 0.00166 -0.00067 -0.00421 -0.00711 1.89842 A21 1.81573 -0.00059 0.00342 0.03323 0.03576 1.85149 A22 1.90630 0.00389 0.04147 -0.01076 0.03232 1.93862 A23 1.89619 0.00022 -0.02428 0.04630 0.02250 1.91869 A24 1.94323 -0.00054 -0.00353 -0.01364 -0.01773 1.92551 A25 1.88937 -0.00321 -0.00655 -0.03087 -0.03676 1.85261 A26 1.97028 -0.00161 -0.02052 0.01313 -0.00916 1.96112 A27 1.85586 0.00109 0.01115 -0.00254 0.00836 1.86422 A28 1.47485 0.00139 -0.00791 -0.05505 -0.06059 1.41427 A29 2.08391 0.00289 0.00101 0.03156 0.02740 2.11131 A30 1.51728 -0.00349 -0.01585 0.00937 -0.00546 1.51182 A31 2.06451 -0.00499 -0.02835 0.00827 -0.02415 2.04037 A32 2.08139 0.00001 0.00123 -0.01042 -0.00632 2.07507 A33 2.06090 0.00461 0.03660 0.00628 0.04345 2.10435 A34 2.06103 0.00077 0.03515 -0.02031 0.01625 2.07728 A35 2.10853 -0.00059 -0.02504 0.01248 -0.01406 2.09447 A36 2.08650 -0.00013 -0.00866 0.01090 0.00129 2.08779 A37 2.03418 0.00466 -0.01074 0.01642 0.00556 2.03974 A38 2.10983 -0.00321 -0.00645 -0.00522 -0.01454 2.09529 A39 2.09407 -0.00119 0.01153 -0.01109 0.00168 2.09575 A40 1.58611 -0.00140 -0.04314 -0.03751 -0.08775 1.49836 A41 2.18303 -0.00046 -0.01078 0.02888 0.01209 2.19513 A42 1.35773 0.00057 0.01225 0.00425 0.02932 1.38705 A43 2.10073 0.00263 0.04808 -0.03199 0.01635 2.11708 A44 2.00880 -0.00248 -0.00973 0.02477 0.02017 2.02897 A45 2.05613 -0.00007 -0.02053 0.01739 -0.00872 2.04741 D1 0.05242 -0.00090 0.00170 0.01413 0.01741 0.06983 D2 -3.12987 -0.00068 -0.00550 -0.11220 -0.11861 3.03470 D3 -3.12400 0.00076 0.01089 0.03519 0.04684 -3.07716 D4 -0.02311 0.00097 0.00368 -0.09114 -0.08917 -0.11229 D5 -0.07539 0.00027 -0.00833 -0.03129 -0.04127 -0.11666 D6 3.09702 -0.00115 -0.01601 -0.05023 -0.06731 3.02970 D7 -0.00977 0.00090 0.00532 0.00678 0.01150 0.00173 D8 2.81520 0.00026 -0.07388 -0.14513 -0.17015 2.64505 D9 -3.09884 0.00033 0.01112 0.16451 0.14905 -2.94979 D10 -0.27386 -0.00031 -0.06807 0.01260 -0.03261 -0.30647 D11 1.50161 0.00301 -0.01214 0.02156 0.04124 1.54286 D12 -1.69526 0.00342 -0.01920 -0.14622 -0.11613 -1.81139 D13 -0.03668 -0.00063 -0.01064 -0.02605 -0.03708 -0.07376 D14 3.10928 -0.00083 -0.01269 -0.02286 -0.03908 3.07021 D15 -2.96306 0.00169 0.06113 0.11085 0.18277 -2.78029 D16 0.18291 0.00149 0.05908 0.11405 0.18077 0.36368 D17 1.64997 0.00141 0.14055 0.14745 0.24068 1.89065 D18 -1.81621 -0.00047 0.05147 -0.01440 0.01946 -1.79675 D19 0.06991 0.00019 0.01154 0.03528 0.04847 0.11838 D20 -3.07574 0.00038 0.01347 0.03238 0.05037 -3.02537 D21 2.06882 0.00185 0.04191 0.06958 0.10332 2.17213 D22 -0.01664 0.00625 0.07959 0.08600 0.16287 0.14623 D23 -2.12366 0.00220 0.04604 0.06414 0.10621 -2.01744 D24 -1.66436 -0.00763 -0.09202 -0.06498 -0.13516 -1.79952 D25 0.58606 -0.00561 -0.07314 -0.12572 -0.18408 0.40198 D26 2.60279 -0.00536 -0.09114 -0.09876 -0.17305 2.42974 D27 -0.49956 -0.00028 0.00884 0.03300 0.04113 -0.45843 D28 1.55795 -0.00180 0.01124 0.01637 0.02878 1.58673 D29 -2.68718 -0.00066 0.00779 0.03357 0.04221 -2.64497 D30 1.62375 0.00049 0.01109 0.03464 0.04257 1.66631 D31 -2.60193 -0.00104 0.01350 0.01801 0.03022 -2.57171 D32 -0.56387 0.00010 0.01004 0.03521 0.04365 -0.52022 D33 -2.66385 0.00195 0.05139 0.02959 0.07864 -2.58521 D34 -0.60634 0.00042 0.05379 0.01296 0.06629 -0.54005 D35 1.43172 0.00157 0.05034 0.03016 0.07972 1.51144 D36 2.10885 -0.00093 -0.03572 -0.03671 -0.08616 2.02269 D37 -0.20305 -0.00067 -0.01525 -0.02572 -0.04190 -0.24495 D38 -2.83187 -0.00072 -0.04211 -0.05221 -0.10025 -2.93211 D39 -0.01176 -0.00156 -0.05840 -0.00894 -0.07614 -0.08790 D40 -2.32367 -0.00130 -0.03793 0.00205 -0.03187 -2.35554 D41 1.33070 -0.00135 -0.06478 -0.02444 -0.09022 1.24049 D42 -1.98549 -0.00318 -0.06675 -0.04882 -0.12401 -2.10950 D43 1.98579 -0.00293 -0.04628 -0.03782 -0.07975 1.90605 D44 -0.64302 -0.00298 -0.07314 -0.06431 -0.13809 -0.78111 D45 -1.18771 -0.00348 -0.00998 -0.01959 -0.02727 -1.21498 D46 0.91624 -0.00038 -0.01996 -0.01273 -0.03209 0.88415 D47 -2.64275 -0.00024 0.01305 -0.00047 0.01285 -2.62990 D48 3.03369 -0.00409 -0.00053 -0.05139 -0.05059 2.98311 D49 -1.14555 -0.00099 -0.01052 -0.04453 -0.05540 -1.20095 D50 1.57865 -0.00085 0.02249 -0.03227 -0.01046 1.56819 D51 0.98415 -0.00241 0.00232 -0.03603 -0.03270 0.95146 D52 3.08810 0.00069 -0.00767 -0.02918 -0.03751 3.05058 D53 -0.47089 0.00084 0.02534 -0.01691 0.00743 -0.46346 D54 1.18675 -0.00016 -0.01107 -0.06071 -0.07682 1.10993 D55 -1.70561 -0.00042 -0.01662 -0.07598 -0.09332 -1.79893 D56 -0.56337 -0.00053 0.01822 -0.01415 0.00169 -0.56168 D57 2.82746 -0.00078 0.01266 -0.02942 -0.01481 2.81264 D58 2.99068 0.00040 -0.00583 -0.02223 -0.03172 2.95896 D59 0.09832 0.00015 -0.01138 -0.03750 -0.04822 0.05010 D60 -0.21911 0.00176 0.01044 0.00977 0.02343 -0.19567 D61 -3.04247 0.00105 0.02865 0.01130 0.04689 -2.99558 D62 2.67649 0.00194 0.01324 0.02515 0.03761 2.71409 D63 -0.14687 0.00123 0.03145 0.02668 0.06106 -0.08581 D64 -1.41243 0.00060 0.02872 0.07139 0.11748 -1.29495 D65 0.60628 0.00074 0.00222 0.00706 0.00975 0.61603 D66 -3.06156 0.00015 0.03403 0.03580 0.07699 -2.98457 D67 1.41396 0.00090 0.00755 0.07094 0.09090 1.50486 D68 -2.85051 0.00104 -0.01896 0.00661 -0.01684 -2.86735 D69 -0.23517 0.00045 0.01286 0.03535 0.05041 -0.18476 Item Value Threshold Converged? Maximum Force 0.022987 0.000450 NO RMS Force 0.003699 0.000300 NO Maximum Displacement 0.408497 0.001800 NO RMS Displacement 0.080367 0.001200 NO Predicted change in Energy=-1.717635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444129 0.847514 0.457492 2 6 0 0.551859 0.107268 -0.438694 3 6 0 -0.748068 0.412851 -0.124752 4 6 0 -0.701054 1.379022 1.003640 5 8 0 0.631272 1.534666 1.378780 6 1 0 0.919580 -0.429212 -1.301828 7 1 0 -1.628247 0.417579 -0.771562 8 8 0 -1.594828 1.963049 1.554487 9 8 0 2.643864 0.921953 0.495083 10 6 0 -1.248212 -2.162016 -0.506954 11 6 0 0.147623 -2.780087 -0.302553 12 6 0 0.990478 -1.928310 0.627816 13 6 0 0.413479 -1.561102 1.843710 14 6 0 -0.975102 -1.356064 1.904820 15 6 0 -1.665561 -1.298683 0.676498 16 1 0 0.055189 -3.762440 0.182067 17 1 0 0.634279 -2.948202 -1.268828 18 1 0 -1.235385 -1.563141 -1.422649 19 1 0 -2.006386 -2.937836 -0.662221 20 1 0 1.042876 -1.227522 2.665718 21 1 0 -1.424672 -0.939946 2.802138 22 1 0 -2.708944 -0.992412 0.704364 23 1 0 2.069499 -1.929091 0.506487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465353 0.000000 3 C 2.309473 1.371769 0.000000 4 C 2.276530 2.295098 1.486259 0.000000 5 O 1.407723 2.312354 2.328445 1.392856 0.000000 6 H 2.236155 1.080755 2.208082 3.348335 3.335506 7 H 3.336901 2.227096 1.092291 2.221576 3.313197 8 O 3.418051 3.467702 2.437203 1.201396 2.273743 9 O 1.202629 2.431488 3.485481 3.414091 2.281855 10 C 4.151642 2.897338 2.650691 3.888474 4.555646 11 C 3.926588 2.918692 3.320953 4.441237 4.655952 12 C 2.817802 2.339532 3.011633 3.733761 3.561625 13 C 2.963997 2.830544 3.020020 3.254571 3.138053 14 C 3.578156 3.156740 2.701808 2.892736 3.348653 15 C 3.784746 2.852596 2.100748 2.864856 3.714365 16 H 4.822520 3.950528 4.262911 5.261323 5.461074 17 H 4.247764 3.167304 3.810048 5.066763 5.206336 18 H 4.065216 2.636793 2.413826 3.850806 4.574802 19 H 5.242966 3.983371 3.619301 4.807728 5.579085 20 H 3.056639 3.414694 3.699327 3.549347 3.074948 21 H 4.113684 3.937807 3.294622 3.022554 3.518033 22 H 4.549098 3.626116 2.550928 3.121681 4.242405 23 H 2.846581 2.709863 3.717773 4.343586 3.850585 6 7 8 9 10 6 H 0.000000 7 H 2.736724 0.000000 8 O 4.494852 2.792865 0.000000 9 O 2.833318 4.484385 4.491405 0.000000 10 C 2.886825 2.620831 4.624483 5.065886 0.000000 11 C 2.668536 3.687649 5.383500 4.535697 1.540178 12 C 2.444554 3.784068 4.762898 3.297772 2.520726 13 C 3.381083 3.863091 4.066520 3.599858 2.940737 14 C 3.838159 3.276496 3.394599 4.502625 2.557499 15 C 3.369378 2.245846 3.378574 4.851317 1.523182 16 H 3.749603 4.606075 6.114517 5.361227 2.175997 17 H 2.535310 4.085925 6.087726 4.704031 2.177685 18 H 2.438087 2.121675 4.628882 4.990186 1.094218 19 H 3.906861 3.378425 5.394613 6.153222 1.095824 20 H 4.048941 4.653616 4.286264 3.448922 4.023458 21 H 4.753830 3.828269 3.164327 5.034099 3.531952 22 H 4.184279 2.309619 3.270889 5.688686 2.229127 23 H 2.615713 4.562192 5.447417 2.908346 3.476856 11 12 13 14 15 11 C 0.000000 12 C 1.517075 0.000000 13 C 2.482549 1.395051 0.000000 14 C 2.856720 2.412822 1.404967 0.000000 15 C 2.537861 2.730082 2.398678 1.410248 0.000000 16 H 1.099280 2.106536 2.781244 3.133692 3.045578 17 H 1.094890 2.182731 3.414775 3.898339 3.434308 18 H 2.155988 3.048314 3.658942 3.344050 2.159029 19 H 2.189520 3.415338 3.745775 3.186730 2.143631 20 H 3.467358 2.155666 1.087711 2.160492 3.361204 21 H 3.936665 3.396688 2.164074 1.086484 2.169116 22 H 3.517050 3.816739 3.372098 2.139987 1.087762 23 H 2.252188 1.085821 2.160089 3.399013 3.791701 16 17 18 19 20 16 H 0.000000 17 H 1.761654 0.000000 18 H 3.012907 2.331888 0.000000 19 H 2.375475 2.709463 1.749994 0.000000 20 H 3.683730 4.313739 4.692319 4.826837 0.000000 21 H 4.125680 4.984489 4.274695 4.041254 2.487991 22 H 3.947947 4.346924 2.649772 2.479076 4.240087 23 H 2.742966 2.500037 3.844183 4.358473 2.491673 21 22 23 21 H 0.000000 22 H 2.460236 0.000000 23 H 4.296237 4.873402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428196 1.203684 -0.251468 2 6 0 -0.323107 0.672579 -1.053943 3 6 0 -0.367256 -0.698071 -1.020494 4 6 0 -1.532788 -1.069197 -0.176239 5 8 0 -2.079264 0.103927 0.338727 6 1 0 0.279679 1.303657 -1.691454 7 1 0 -0.023677 -1.415083 -1.769459 8 8 0 -1.988324 -2.152462 0.073509 9 8 0 -1.794475 2.332814 -0.058538 10 6 0 2.273163 -0.590805 -0.813505 11 6 0 2.480645 0.830848 -0.258525 12 6 0 1.274505 1.285587 0.541446 13 6 0 0.807623 0.417118 1.528336 14 6 0 0.933522 -0.968368 1.332096 15 6 0 1.304801 -1.398112 0.041255 16 1 0 3.330954 0.840808 0.438104 17 1 0 2.727729 1.523441 -1.069727 18 1 0 1.896525 -0.515292 -1.838080 19 1 0 3.222947 -1.133505 -0.878448 20 1 0 0.166587 0.791440 2.323365 21 1 0 0.457169 -1.660897 2.020529 22 1 0 1.259018 -2.465800 -0.161656 23 1 0 1.042090 2.345408 0.583505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383440 0.8711125 0.6610546 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.0740870940 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986026. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.674122897 A.U. after 14 cycles Convg = 0.9476D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003308693 0.001530903 -0.000620144 2 6 0.016582871 -0.012941985 -0.007176157 3 6 -0.027060102 0.009128046 0.000963345 4 6 -0.000806916 0.005717981 -0.001124927 5 8 -0.000966884 -0.000530173 -0.000568277 6 1 0.001541770 0.008220964 -0.003596185 7 1 0.009410560 0.005065855 0.000022780 8 8 -0.000062186 -0.000070698 0.001277566 9 8 -0.000666475 0.000684562 0.000811652 10 6 -0.002322401 -0.002823154 0.000977264 11 6 0.001865864 0.000206893 0.001439113 12 6 -0.007039979 0.000815780 0.008176171 13 6 0.004413227 -0.004585152 -0.000191872 14 6 0.003233943 -0.001054606 -0.010172104 15 6 0.002187422 -0.002527639 0.010504575 16 1 -0.000337971 -0.000255937 -0.001374690 17 1 0.001096084 0.000296204 0.000713209 18 1 -0.004806195 -0.001373258 -0.001380178 19 1 0.001487338 -0.002532956 0.000986087 20 1 -0.000488775 -0.002103186 0.000630741 21 1 -0.000754416 -0.001018386 -0.000576657 22 1 -0.000105209 0.000853627 -0.001143658 23 1 0.000289740 -0.000703685 0.001422347 ------------------------------------------------------------------- Cartesian Forces: Max 0.027060102 RMS 0.005419682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019800884 RMS 0.002679052 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.63D-02 DEPred=-1.72D-02 R= 9.46D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.7105D+00 3.0394D+00 Trust test= 9.46D-01 RLast= 1.01D+00 DXMaxT set to 2.71D+00 ITU= 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00739 0.00964 0.01065 0.01208 Eigenvalues --- 0.01326 0.01392 0.01455 0.01677 0.01850 Eigenvalues --- 0.02216 0.02500 0.02580 0.03526 0.03633 Eigenvalues --- 0.03966 0.04617 0.04985 0.05479 0.05690 Eigenvalues --- 0.06466 0.06758 0.07158 0.07606 0.08179 Eigenvalues --- 0.08903 0.10071 0.10970 0.11278 0.11506 Eigenvalues --- 0.11740 0.13789 0.15753 0.16487 0.18187 Eigenvalues --- 0.21052 0.21630 0.22121 0.23452 0.24088 Eigenvalues --- 0.24548 0.25910 0.28231 0.29118 0.30613 Eigenvalues --- 0.31285 0.32359 0.33184 0.33437 0.33919 Eigenvalues --- 0.35536 0.35812 0.35863 0.35930 0.39293 Eigenvalues --- 0.41647 0.49279 0.53134 0.56136 0.93480 Eigenvalues --- 0.946551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00892290D-02 EMin= 1.08878961D-03 Quartic linear search produced a step of 0.23994. Iteration 1 RMS(Cart)= 0.06892340 RMS(Int)= 0.00326680 Iteration 2 RMS(Cart)= 0.00322557 RMS(Int)= 0.00171799 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00171798 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171798 Iteration 1 RMS(Cart)= 0.00061593 RMS(Int)= 0.00022274 Iteration 2 RMS(Cart)= 0.00019345 RMS(Int)= 0.00024608 Iteration 3 RMS(Cart)= 0.00007289 RMS(Int)= 0.00026635 Iteration 4 RMS(Cart)= 0.00003326 RMS(Int)= 0.00027699 Iteration 5 RMS(Cart)= 0.00001678 RMS(Int)= 0.00028244 Iteration 6 RMS(Cart)= 0.00000874 RMS(Int)= 0.00028525 Iteration 7 RMS(Cart)= 0.00000459 RMS(Int)= 0.00028672 Iteration 8 RMS(Cart)= 0.00000241 RMS(Int)= 0.00028748 Iteration 9 RMS(Cart)= 0.00000127 RMS(Int)= 0.00028788 Iteration 10 RMS(Cart)= 0.00000066 RMS(Int)= 0.00028809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76912 0.00211 -0.00728 0.00094 -0.00597 2.76315 R2 2.66021 0.00211 0.00241 0.00207 0.00353 2.66374 R3 2.27264 -0.00059 0.00107 0.00093 0.00200 2.27464 R4 2.59227 0.01980 0.00691 0.08017 0.08690 2.67917 R5 2.04233 -0.00322 0.00950 0.00192 0.01164 2.05397 R6 4.42107 0.00460 0.00000 0.00000 0.00000 4.42107 R7 2.80862 0.00210 -0.00458 0.02191 0.01763 2.82625 R8 2.06413 -0.00938 0.00765 -0.03915 -0.03272 2.03141 R9 3.96984 0.00355 0.00000 0.00000 0.00000 3.96984 R10 2.63212 0.00098 0.00304 -0.02056 -0.01846 2.61365 R11 2.27031 0.00059 -0.00051 -0.00004 -0.00054 2.26976 R12 4.61954 0.00488 0.11372 0.09200 0.20714 4.82668 R13 4.24403 0.00710 0.07132 0.05577 0.13246 4.37649 R14 2.91051 0.00179 0.00523 0.03051 0.03607 2.94659 R15 2.87840 0.00150 0.00051 0.02886 0.02949 2.90789 R16 2.06777 0.00035 0.00217 0.05299 0.05515 2.12293 R17 2.07081 0.00062 -0.00046 0.00492 0.00447 2.07528 R18 2.86686 0.00020 0.00222 -0.01280 -0.01032 2.85653 R19 2.07734 -0.00035 0.00013 -0.00149 -0.00136 2.07598 R20 2.06904 -0.00019 0.00024 0.00038 0.00062 2.06967 R21 2.63627 -0.00728 0.00797 -0.01972 -0.01182 2.62445 R22 2.05190 0.00012 -0.00104 -0.00040 -0.00144 2.05047 R23 2.65500 -0.00238 -0.01217 -0.06044 -0.07147 2.58353 R24 2.05548 -0.00046 0.00015 -0.00226 -0.00212 2.05336 R25 2.66498 -0.00563 0.00067 -0.02422 -0.02257 2.64241 R26 2.05316 -0.00055 0.00025 0.00198 0.00223 2.05538 R27 2.05557 0.00032 -0.00018 0.00009 -0.00009 2.05549 A1 1.87050 -0.00003 -0.00145 0.01491 0.01393 1.88443 A2 2.28873 0.00126 0.00057 -0.00118 -0.00105 2.28768 A3 2.12394 -0.00123 0.00100 -0.01364 -0.01307 2.11087 A4 1.90130 -0.00304 0.00171 -0.01807 -0.01671 1.88459 A5 2.13178 0.00117 0.02694 -0.04236 -0.02170 2.11008 A6 2.23417 0.00153 -0.03223 0.04217 0.00564 2.23981 A7 1.86355 -0.00112 -0.00084 -0.01698 -0.01859 1.84496 A8 2.25113 0.00140 -0.04687 0.06405 0.01303 2.26416 A9 2.06264 -0.00059 0.03018 -0.07829 -0.05365 2.00899 A10 1.88323 -0.00077 -0.00134 0.01083 0.00986 1.89310 A11 2.26606 0.00120 0.00397 -0.00678 -0.00310 2.26295 A12 2.13389 -0.00043 -0.00263 -0.00409 -0.00702 2.12687 A13 1.89813 0.00492 0.00073 0.00594 0.00571 1.90384 A14 1.24914 0.00031 -0.05328 -0.04097 -0.09198 1.15715 A15 1.18993 -0.00074 -0.03173 -0.02150 -0.05585 1.13408 A16 1.95267 -0.00249 -0.00667 -0.04578 -0.05446 1.89822 A17 1.89660 0.00266 -0.00064 0.08085 0.08135 1.97795 A18 1.94092 -0.00092 -0.00243 -0.02777 -0.03012 1.91079 A19 1.92112 -0.00070 0.00408 -0.01299 -0.00712 1.91399 A20 1.89842 0.00263 -0.00171 0.02728 0.02426 1.92268 A21 1.85149 -0.00112 0.00858 -0.02054 -0.01189 1.83960 A22 1.93862 0.00155 0.00775 0.04361 0.05028 1.98890 A23 1.91869 -0.00106 0.00540 -0.03920 -0.03360 1.88509 A24 1.92551 0.00046 -0.00425 0.01545 0.01155 1.93705 A25 1.85261 -0.00063 -0.00882 -0.01395 -0.02188 1.83072 A26 1.96112 -0.00048 -0.00220 -0.00559 -0.00885 1.95228 A27 1.86422 0.00001 0.00201 -0.00511 -0.00344 1.86078 A28 1.41427 0.00076 -0.01454 0.01165 -0.00078 1.41349 A29 2.11131 0.00235 0.00657 0.06585 0.07074 2.18206 A30 1.51182 -0.00045 -0.00131 -0.00809 -0.01007 1.50175 A31 2.04037 -0.00035 -0.00579 -0.03607 -0.04270 1.99767 A32 2.07507 0.00073 -0.00152 0.01373 0.01181 2.08688 A33 2.10435 -0.00126 0.01043 -0.00225 0.00755 2.11189 A34 2.07728 -0.00218 0.00390 -0.01712 -0.01510 2.06218 A35 2.09447 0.00141 -0.00337 0.01444 0.01166 2.10613 A36 2.08779 0.00071 0.00031 0.00176 0.00295 2.09074 A37 2.03974 0.00536 0.00133 0.05073 0.05038 2.09012 A38 2.09529 -0.00192 -0.00349 -0.01706 -0.02064 2.07465 A39 2.09575 -0.00298 0.00040 -0.02743 -0.02577 2.06998 A40 1.49836 0.00285 -0.02105 0.04157 0.02111 1.51947 A41 2.19513 -0.00013 0.00290 0.03588 0.03743 2.23256 A42 1.38705 -0.00072 0.00703 -0.01591 -0.00737 1.37968 A43 2.11708 -0.00253 0.00392 -0.03242 -0.02975 2.08734 A44 2.02897 -0.00011 0.00484 0.00951 0.01447 2.04344 A45 2.04741 0.00177 -0.00209 -0.00360 -0.00612 2.04129 D1 0.06983 -0.00008 0.00418 -0.00206 0.00182 0.07165 D2 3.03470 -0.00182 -0.02846 -0.09705 -0.12559 2.90911 D3 -3.07716 0.00046 0.01124 0.01824 0.02942 -3.04774 D4 -0.11229 -0.00128 -0.02140 -0.07676 -0.09799 -0.21027 D5 -0.11666 -0.00052 -0.00990 -0.01941 -0.02913 -0.14580 D6 3.02970 -0.00100 -0.01615 -0.03741 -0.05343 2.97628 D7 0.00173 0.00012 0.00276 0.01934 0.02194 0.02367 D8 2.64505 -0.00091 -0.04083 -0.07717 -0.11186 2.53318 D9 -2.94979 0.00208 0.03576 0.13314 0.16560 -2.78419 D10 -0.30647 0.00105 -0.00782 0.03663 0.03180 -0.27467 D11 1.54286 0.00230 0.00990 0.08217 0.09699 1.63984 D12 -1.81139 -0.00028 -0.02786 -0.04114 -0.06197 -1.87336 D13 -0.07376 -0.00013 -0.00890 -0.03087 -0.03963 -0.11339 D14 3.07021 0.00060 -0.00938 -0.00852 -0.01744 3.05277 D15 -2.78029 0.00007 0.04385 0.00799 0.05100 -2.72929 D16 0.36368 0.00081 0.04337 0.03034 0.07319 0.43687 D17 1.89065 -0.00381 0.05775 0.01048 0.06228 1.95292 D18 -1.79675 -0.00498 0.00467 -0.07489 -0.07102 -1.86777 D19 0.11838 0.00053 0.01163 0.03072 0.04256 0.16094 D20 -3.02537 -0.00013 0.01209 0.01042 0.02245 -3.00292 D21 2.17213 -0.00132 0.02479 -0.06538 -0.04096 2.13117 D22 0.14623 -0.00164 0.03908 -0.03774 0.00183 0.14806 D23 -2.01744 -0.00059 0.02548 -0.05141 -0.02648 -2.04393 D24 -1.79952 -0.00175 -0.03243 0.01564 -0.01451 -1.81403 D25 0.40198 -0.00272 -0.04417 0.02379 -0.01808 0.38390 D26 2.42974 -0.00106 -0.04152 0.01327 -0.02548 2.40426 D27 -0.45843 0.00208 0.00987 0.06724 0.07790 -0.38053 D28 1.58673 0.00159 0.00690 0.05220 0.05930 1.64603 D29 -2.64497 0.00123 0.01013 0.03146 0.04168 -2.60328 D30 1.66631 0.00140 0.01021 0.07644 0.08667 1.75298 D31 -2.57171 0.00091 0.00725 0.06140 0.06807 -2.50364 D32 -0.52022 0.00055 0.01047 0.04066 0.05045 -0.46977 D33 -2.58521 0.00110 0.01887 0.08425 0.10305 -2.48216 D34 -0.54005 0.00062 0.01591 0.06921 0.08445 -0.45560 D35 1.51144 0.00026 0.01913 0.04847 0.06683 1.57827 D36 2.02269 -0.00053 -0.02067 -0.04253 -0.06373 1.95896 D37 -0.24495 -0.00141 -0.01005 -0.10408 -0.11256 -0.35751 D38 -2.93211 0.00018 -0.02405 -0.04055 -0.06357 -2.99568 D39 -0.08790 -0.00175 -0.01827 -0.10553 -0.12496 -0.21286 D40 -2.35554 -0.00264 -0.00765 -0.16708 -0.17378 -2.52932 D41 1.24049 -0.00105 -0.02165 -0.10355 -0.12480 1.11569 D42 -2.10950 -0.00152 -0.02975 -0.08924 -0.12046 -2.22996 D43 1.90605 -0.00240 -0.01913 -0.15079 -0.16929 1.73676 D44 -0.78111 -0.00081 -0.03313 -0.08726 -0.12030 -0.90142 D45 -1.21498 -0.00193 -0.00654 -0.05289 -0.05990 -1.27489 D46 0.88415 0.00106 -0.00770 0.02301 0.01366 0.89781 D47 -2.62990 -0.00166 0.00308 -0.04685 -0.04464 -2.67454 D48 2.98311 -0.00113 -0.01214 -0.02121 -0.03286 2.95025 D49 -1.20095 0.00186 -0.01329 0.05469 0.04071 -1.16024 D50 1.56819 -0.00086 -0.00251 -0.01517 -0.01759 1.55060 D51 0.95146 -0.00050 -0.00785 -0.00371 -0.01148 0.93997 D52 3.05058 0.00248 -0.00900 0.07220 0.06209 3.11267 D53 -0.46346 -0.00024 0.00178 0.00234 0.00378 -0.45968 D54 1.10993 -0.00044 -0.01843 -0.04573 -0.06662 1.04332 D55 -1.79893 -0.00023 -0.02239 -0.04146 -0.06459 -1.86352 D56 -0.56168 -0.00255 0.00041 -0.07483 -0.07460 -0.63628 D57 2.81264 -0.00233 -0.00355 -0.07055 -0.07258 2.74007 D58 2.95896 -0.00023 -0.00761 -0.00715 -0.01612 2.94284 D59 0.05010 -0.00002 -0.01157 -0.00288 -0.01410 0.03600 D60 -0.19567 0.00116 0.00562 0.04073 0.04805 -0.14763 D61 -2.99558 0.00024 0.01125 0.02617 0.04007 -2.95551 D62 2.71409 0.00104 0.00902 0.03820 0.04725 2.76135 D63 -0.08581 0.00012 0.01465 0.02365 0.03927 -0.04654 D64 -1.29495 -0.00066 0.02819 -0.00231 0.02927 -1.26567 D65 0.61603 0.00110 0.00234 0.06167 0.06555 0.68157 D66 -2.98457 -0.00099 0.01847 0.00064 0.02174 -2.96283 D67 1.50486 0.00048 0.02181 0.01439 0.03823 1.54309 D68 -2.86735 0.00224 -0.00404 0.07837 0.07451 -2.79284 D69 -0.18476 0.00015 0.01209 0.01734 0.03070 -0.15406 Item Value Threshold Converged? Maximum Force 0.020227 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.356742 0.001800 NO RMS Displacement 0.069995 0.001200 NO Predicted change in Energy=-7.598942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453621 0.880687 0.443602 2 6 0 0.595022 0.103809 -0.449302 3 6 0 -0.753193 0.414965 -0.140234 4 6 0 -0.693209 1.435719 0.951208 5 8 0 0.624911 1.579405 1.344702 6 1 0 0.992703 -0.343394 -1.356631 7 1 0 -1.606957 0.490580 -0.789038 8 8 0 -1.581743 2.051964 1.474094 9 8 0 2.650707 1.000027 0.483780 10 6 0 -1.289686 -2.190007 -0.506954 11 6 0 0.152131 -2.744943 -0.295961 12 6 0 0.994129 -1.921528 0.651667 13 6 0 0.391034 -1.656240 1.874228 14 6 0 -0.956951 -1.428917 1.892730 15 6 0 -1.654263 -1.292232 0.688436 16 1 0 0.070100 -3.730308 0.182753 17 1 0 0.655545 -2.903907 -1.255550 18 1 0 -1.408672 -1.612801 -1.463360 19 1 0 -1.996934 -3.026831 -0.581418 20 1 0 0.991013 -1.416301 2.747802 21 1 0 -1.413094 -1.049788 2.804433 22 1 0 -2.683044 -0.944646 0.751048 23 1 0 2.074496 -1.927472 0.551023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462194 0.000000 3 C 2.329762 1.417753 0.000000 4 C 2.274776 2.322704 1.495588 0.000000 5 O 1.409591 2.323086 2.336691 1.383085 0.000000 6 H 2.225232 1.086916 2.258956 3.366551 3.336109 7 H 3.322457 2.261354 1.074977 2.180982 3.274083 8 O 3.412805 3.497580 2.443832 1.201108 2.260393 9 O 1.203690 2.428927 3.509733 3.404422 2.276118 10 C 4.225927 2.969350 2.684807 3.953216 4.615493 11 C 3.922503 2.887049 3.290727 4.443869 4.649224 12 C 2.847250 2.339532 3.023151 3.769343 3.587918 13 C 3.100287 2.922016 3.107605 3.404080 3.287019 14 C 3.639382 3.200466 2.752156 3.026906 3.442763 15 C 3.800061 2.881433 2.100748 2.904202 3.724462 16 H 4.821146 3.921159 4.238564 5.278352 5.463606 17 H 4.224594 3.114491 3.774041 5.051859 5.182889 18 H 4.248142 2.826632 2.508416 3.954175 4.712838 19 H 5.312786 4.066521 3.686122 4.895201 5.639274 20 H 3.286259 3.562164 3.838821 3.768073 3.328209 21 H 4.185488 3.993759 3.354406 3.182833 3.632758 22 H 4.531927 3.644971 2.523342 3.108962 4.203073 23 H 2.877982 2.704736 3.736399 4.373945 3.876778 6 7 8 9 10 6 H 0.000000 7 H 2.788531 0.000000 8 O 4.514257 2.749604 0.000000 9 O 2.817954 4.472952 4.472239 0.000000 10 C 3.056343 2.713996 4.690860 5.165711 0.000000 11 C 2.756632 3.715659 5.399050 4.568991 1.559266 12 C 2.554167 3.828778 4.806261 3.362725 2.574936 13 C 3.538929 3.961539 4.219329 3.754360 2.963066 14 C 3.941808 3.361377 3.561201 4.571663 2.539381 15 C 3.476927 2.315941 3.436010 4.881506 1.538790 16 H 3.833025 4.644651 6.150676 5.396871 2.167312 17 H 2.584593 4.105982 6.084166 4.716634 2.203174 18 H 2.718342 2.217710 4.699903 5.205456 1.123404 19 H 4.091420 3.545048 5.494695 6.241057 1.098189 20 H 4.242346 4.784859 4.502252 3.703919 4.048907 21 H 4.858117 3.914506 3.379218 5.108977 3.504371 22 H 4.279595 2.364255 3.273428 5.683492 2.252763 23 H 2.705313 4.603893 5.482340 2.984424 3.536377 11 12 13 14 15 11 C 0.000000 12 C 1.511612 0.000000 13 C 2.439686 1.388797 0.000000 14 C 2.784305 2.364238 1.367144 0.000000 15 C 2.518425 2.722379 2.392038 1.398303 0.000000 16 H 1.098562 2.084561 2.695523 3.045531 3.028755 17 H 1.095220 2.171908 3.379667 3.832415 3.422250 18 H 2.254035 3.215914 3.792139 3.391342 2.189361 19 H 2.186190 3.418867 3.689323 3.123508 2.176875 20 H 3.425421 2.156165 1.086590 2.127410 3.354679 21 H 3.864702 3.345005 2.118477 1.087662 2.143452 22 H 3.517885 3.806019 3.349307 2.125406 1.087717 23 H 2.254136 1.085061 2.158352 3.352373 3.784978 16 17 18 19 20 16 H 0.000000 17 H 1.759091 0.000000 18 H 3.062725 2.443590 0.000000 19 H 2.313323 2.739564 1.767302 0.000000 20 H 3.575218 4.283963 4.850874 4.754507 0.000000 21 H 4.032153 4.919399 4.304772 3.964033 2.432544 22 H 3.957610 4.360197 2.640844 2.565484 4.208109 23 H 2.720927 2.496108 4.035990 4.366641 2.502213 21 22 23 21 H 0.000000 22 H 2.416655 0.000000 23 H 4.243992 4.862113 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472678 1.182887 -0.232306 2 6 0 -0.361867 0.690256 -1.045586 3 6 0 -0.378851 -0.726574 -0.997349 4 6 0 -1.559194 -1.088872 -0.153361 5 8 0 -2.092357 0.072429 0.375828 6 1 0 0.126162 1.334214 -1.772588 7 1 0 -0.124447 -1.442991 -1.757350 8 8 0 -2.018540 -2.169688 0.098626 9 8 0 -1.890113 2.298031 -0.056035 10 6 0 2.300246 -0.612596 -0.864556 11 6 0 2.434172 0.851336 -0.344673 12 6 0 1.273460 1.307994 0.509250 13 6 0 0.953805 0.448497 1.552247 14 6 0 1.068051 -0.896845 1.337569 15 6 0 1.323851 -1.374651 0.048570 16 1 0 3.308313 0.897370 0.319101 17 1 0 2.630703 1.544157 -1.169828 18 1 0 1.949252 -0.676011 -1.929834 19 1 0 3.285765 -1.096986 -0.852863 20 1 0 0.421938 0.812325 2.427132 21 1 0 0.658576 -1.583007 2.075485 22 1 0 1.236636 -2.447813 -0.105840 23 1 0 1.029211 2.363969 0.560399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322464 0.8415547 0.6475319 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.3629322836 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.676497777 A.U. after 14 cycles Convg = 0.7691D-08 -V/T = 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006261163 0.005474919 0.000466240 2 6 -0.010578076 -0.010676002 0.001077689 3 6 0.008273540 -0.000179943 0.009026903 4 6 -0.001458802 -0.003506636 0.001726988 5 8 0.002853495 -0.001153400 -0.001010179 6 1 -0.002148797 0.005153977 0.001918886 7 1 0.000388369 -0.000252523 -0.009685344 8 8 -0.002799468 0.000817312 -0.000047690 9 8 -0.001556503 -0.001647005 0.000584779 10 6 0.000089541 0.010296133 -0.000769174 11 6 -0.000412211 -0.004055397 -0.010523479 12 6 -0.005061037 0.004271467 -0.006252670 13 6 0.026539592 0.001258468 0.005174447 14 6 -0.020052614 0.009331962 0.011414996 15 6 -0.003785069 -0.000245611 -0.015177239 16 1 -0.000515767 -0.001281166 -0.002753983 17 1 -0.000238214 0.000623151 -0.000001075 18 1 0.004090862 -0.009992897 0.013005574 19 1 0.001176861 0.000808172 0.002491206 20 1 0.000439472 -0.001121262 0.000875391 21 1 -0.001315394 -0.001283527 0.000153715 22 1 -0.000555299 -0.000796820 -0.001779597 23 1 0.000364355 -0.001843373 0.000083616 ------------------------------------------------------------------- Cartesian Forces: Max 0.026539592 RMS 0.006424833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024923324 RMS 0.003698295 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.37D-03 DEPred=-7.60D-03 R= 3.13D-01 Trust test= 3.13D-01 RLast= 6.92D-01 DXMaxT set to 2.71D+00 ITU= 0 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00856 0.00906 0.01063 0.01142 Eigenvalues --- 0.01303 0.01387 0.01455 0.01675 0.01843 Eigenvalues --- 0.02232 0.02468 0.03290 0.03432 0.03736 Eigenvalues --- 0.03928 0.04625 0.05063 0.05519 0.05661 Eigenvalues --- 0.06462 0.06617 0.07172 0.07416 0.07750 Eigenvalues --- 0.08869 0.10020 0.11073 0.11446 0.11581 Eigenvalues --- 0.12116 0.13717 0.16020 0.16458 0.17904 Eigenvalues --- 0.21335 0.21557 0.22143 0.23210 0.24031 Eigenvalues --- 0.25482 0.26835 0.28698 0.29112 0.30724 Eigenvalues --- 0.32349 0.32543 0.33177 0.33903 0.35442 Eigenvalues --- 0.35746 0.35822 0.35882 0.36463 0.38434 Eigenvalues --- 0.41974 0.51527 0.52081 0.53707 0.93467 Eigenvalues --- 0.946531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.70064053D-03 EMin= 1.05097028D-03 Quartic linear search produced a step of -0.36390. Iteration 1 RMS(Cart)= 0.04273174 RMS(Int)= 0.00154021 Iteration 2 RMS(Cart)= 0.00174332 RMS(Int)= 0.00075045 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00075045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075045 Iteration 1 RMS(Cart)= 0.00021944 RMS(Int)= 0.00006895 Iteration 2 RMS(Cart)= 0.00006271 RMS(Int)= 0.00007583 Iteration 3 RMS(Cart)= 0.00002078 RMS(Int)= 0.00008103 Iteration 4 RMS(Cart)= 0.00000856 RMS(Int)= 0.00008344 Iteration 5 RMS(Cart)= 0.00000411 RMS(Int)= 0.00008457 Iteration 6 RMS(Cart)= 0.00000208 RMS(Int)= 0.00008513 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00008541 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00008555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76315 0.00393 0.00217 0.01426 0.01623 2.77937 R2 2.66374 0.00018 -0.00128 0.00137 0.00057 2.66431 R3 2.27464 -0.00169 -0.00073 -0.00229 -0.00302 2.27163 R4 2.67917 -0.00852 -0.03162 0.01369 -0.01894 2.66022 R5 2.05397 -0.00271 -0.00424 -0.00571 -0.01018 2.04380 R6 4.42107 -0.00391 0.00000 0.00000 0.00000 4.42107 R7 2.82625 -0.00122 -0.00642 -0.00115 -0.00771 2.81854 R8 2.03141 0.00628 0.01191 0.01441 0.02616 2.05757 R9 3.96984 -0.00372 0.00000 0.00000 0.00000 3.96984 R10 2.61365 0.00371 0.00672 0.00709 0.01429 2.62795 R11 2.26976 0.00247 0.00020 0.00054 0.00074 2.27050 R12 4.82668 -0.00085 -0.07538 0.14508 0.07056 4.89723 R13 4.37649 0.00045 -0.04820 0.13294 0.08624 4.46274 R14 2.94659 -0.00472 -0.01313 -0.00770 -0.02053 2.92606 R15 2.90789 -0.00586 -0.01073 -0.00397 -0.01465 2.89324 R16 2.12293 -0.01664 -0.02007 -0.00776 -0.02783 2.09510 R17 2.07528 -0.00154 -0.00163 0.00014 -0.00149 2.07379 R18 2.85653 0.00472 0.00376 -0.00999 -0.00596 2.85057 R19 2.07598 -0.00001 0.00049 -0.00028 0.00021 2.07619 R20 2.06967 -0.00020 -0.00023 -0.00031 -0.00054 2.06913 R21 2.62445 0.00729 0.00430 0.00599 0.01042 2.63486 R22 2.05047 0.00036 0.00052 0.00219 0.00272 2.05318 R23 2.58353 0.02492 0.02601 0.05908 0.08512 2.66865 R24 2.05336 0.00070 0.00077 -0.00234 -0.00157 2.05179 R25 2.64241 0.00919 0.00821 0.00498 0.01310 2.65551 R26 2.05538 0.00023 -0.00081 -0.00055 -0.00136 2.05402 R27 2.05549 0.00017 0.00003 -0.00002 0.00001 2.05549 A1 1.88443 -0.00240 -0.00507 -0.00685 -0.01241 1.87202 A2 2.28768 0.00072 0.00038 0.00804 0.00862 2.29630 A3 2.11087 0.00171 0.00476 -0.00096 0.00400 2.11487 A4 1.88459 0.00151 0.00608 -0.00501 0.00141 1.88600 A5 2.11008 0.00144 0.00790 0.02199 0.03181 2.14189 A6 2.23981 -0.00333 -0.00205 -0.04153 -0.04266 2.19716 A7 1.84496 0.00256 0.00677 0.00667 0.01387 1.85883 A8 2.26416 -0.00758 -0.00474 -0.09736 -0.09979 2.16437 A9 2.00899 0.00477 0.01952 0.04468 0.06465 2.07363 A10 1.89310 -0.00172 -0.00359 -0.00872 -0.01265 1.88045 A11 2.26295 -0.00086 0.00113 0.00820 0.00952 2.27247 A12 2.12687 0.00262 0.00255 0.00053 0.00328 2.13015 A13 1.90384 -0.00003 -0.00208 0.00988 0.00800 1.91184 A14 1.15715 -0.00149 0.03347 -0.06387 -0.03120 1.12595 A15 1.13408 -0.00217 0.02032 -0.05836 -0.03774 1.09634 A16 1.89822 0.01011 0.01982 0.01947 0.03924 1.93746 A17 1.97795 -0.00605 -0.02960 0.01074 -0.01935 1.95860 A18 1.91079 -0.00166 0.01096 -0.01487 -0.00339 1.90741 A19 1.91399 -0.00214 0.00259 -0.01528 -0.01302 1.90097 A20 1.92268 -0.00312 -0.00883 -0.00191 -0.01013 1.91255 A21 1.83960 0.00240 0.00432 0.00072 0.00473 1.84434 A22 1.98890 -0.00442 -0.01830 0.00580 -0.01312 1.97578 A23 1.88509 0.00088 0.01223 -0.01166 0.00109 1.88617 A24 1.93705 0.00078 -0.00420 0.01126 0.00699 1.94404 A25 1.83072 0.00197 0.00796 0.01400 0.02182 1.85255 A26 1.95228 0.00216 0.00322 -0.00865 -0.00459 1.94769 A27 1.86078 -0.00116 0.00125 -0.01240 -0.01118 1.84960 A28 1.41349 0.00069 0.00028 -0.06132 -0.06100 1.35249 A29 2.18206 -0.00268 -0.02574 0.01175 -0.01261 2.16945 A30 1.50175 0.00084 0.00366 0.04568 0.04921 1.55096 A31 1.99767 0.00455 0.01554 0.04614 0.06094 2.05861 A32 2.08688 -0.00296 -0.00430 -0.02996 -0.03298 2.05391 A33 2.11189 -0.00149 -0.00275 -0.02110 -0.02355 2.08834 A34 2.06218 -0.00381 0.00549 -0.02562 -0.01953 2.04265 A35 2.10613 0.00175 -0.00424 0.01828 0.01347 2.11960 A36 2.09074 0.00224 -0.00107 0.01486 0.01320 2.10395 A37 2.09012 -0.00619 -0.01833 0.00202 -0.01630 2.07382 A38 2.07465 0.00422 0.00751 0.01261 0.01929 2.09394 A39 2.06998 0.00236 0.00938 0.00546 0.01396 2.08395 A40 1.51947 0.00078 -0.00768 -0.01861 -0.02785 1.49162 A41 2.23256 -0.00181 -0.01362 -0.00934 -0.02271 2.20984 A42 1.37968 0.00034 0.00268 0.02202 0.02557 1.40525 A43 2.08734 0.00021 0.01083 0.00710 0.01822 2.10555 A44 2.04344 -0.00128 -0.00527 -0.02740 -0.03220 2.01124 A45 2.04129 0.00117 0.00223 0.01875 0.02082 2.06211 D1 0.07165 0.00146 -0.00066 0.01896 0.01857 0.09022 D2 2.90911 -0.00036 0.04570 -0.06379 -0.01841 2.89070 D3 -3.04774 -0.00018 -0.01070 0.00653 -0.00399 -3.05173 D4 -0.21027 -0.00200 0.03566 -0.07622 -0.04097 -0.25125 D5 -0.14580 -0.00089 0.01060 -0.02597 -0.01553 -0.16133 D6 2.97628 0.00055 0.01944 -0.01489 0.00429 2.98057 D7 0.02367 -0.00117 -0.00798 -0.00585 -0.01405 0.00962 D8 2.53318 0.00106 0.04071 -0.05824 -0.01499 2.51819 D9 -2.78419 -0.00038 -0.06026 0.06961 0.00701 -2.77718 D10 -0.27467 0.00186 -0.01157 0.01722 0.00606 -0.26861 D11 1.63984 -0.00259 -0.03529 0.04272 0.00889 1.64873 D12 -1.87336 -0.00363 0.02255 -0.04786 -0.02294 -1.89629 D13 -0.11339 0.00066 0.01442 -0.00899 0.00553 -0.10785 D14 3.05277 -0.00109 0.00635 -0.00913 -0.00301 3.04976 D15 -2.72929 0.00384 -0.01856 0.09160 0.07383 -2.65546 D16 0.43687 0.00209 -0.02663 0.09145 0.06529 0.50215 D17 1.95292 0.00213 -0.02266 0.03170 0.00653 1.95945 D18 -1.86777 0.00337 0.02584 -0.04143 -0.01846 -1.88624 D19 0.16094 0.00018 -0.01549 0.02218 0.00673 0.16767 D20 -3.00292 0.00171 -0.00817 0.02245 0.01455 -2.98836 D21 2.13117 0.00235 0.01491 0.04918 0.06355 2.19473 D22 0.14806 -0.00336 -0.00067 0.03358 0.03157 0.17963 D23 -2.04393 -0.00100 0.00964 0.01881 0.02729 -2.01664 D24 -1.81403 -0.00071 0.00528 -0.05162 -0.04516 -1.85919 D25 0.38390 -0.00060 0.00658 -0.06383 -0.05607 0.32783 D26 2.40426 0.00086 0.00927 -0.02439 -0.01433 2.38994 D27 -0.38053 0.00124 -0.02835 0.09676 0.06849 -0.31204 D28 1.64603 0.00169 -0.02158 0.10984 0.08855 1.73458 D29 -2.60328 0.00125 -0.01517 0.09424 0.07957 -2.52372 D30 1.75298 0.00174 -0.03154 0.09853 0.06676 1.81974 D31 -2.50364 0.00220 -0.02477 0.11160 0.08681 -2.41683 D32 -0.46977 0.00176 -0.01836 0.09601 0.07783 -0.39194 D33 -2.48216 -0.00012 -0.03750 0.09616 0.05863 -2.42353 D34 -0.45560 0.00033 -0.03073 0.10924 0.07868 -0.37692 D35 1.57827 -0.00011 -0.02432 0.09364 0.06970 1.64798 D36 1.95896 -0.00321 0.02319 -0.07158 -0.04970 1.90926 D37 -0.35751 -0.00163 0.04096 -0.04976 -0.00950 -0.36701 D38 -2.99568 -0.00218 0.02313 -0.05166 -0.02941 -3.02509 D39 -0.21286 -0.00099 0.04547 -0.08792 -0.04285 -0.25571 D40 -2.52932 0.00059 0.06324 -0.06610 -0.00265 -2.53197 D41 1.11569 0.00005 0.04541 -0.06800 -0.02256 1.09313 D42 -2.22996 -0.00086 0.04384 -0.07887 -0.03551 -2.26547 D43 1.73676 0.00072 0.06160 -0.05705 0.00469 1.74145 D44 -0.90142 0.00018 0.04378 -0.05895 -0.01522 -0.91664 D45 -1.27489 0.00189 0.02180 -0.06100 -0.03778 -1.31267 D46 0.89781 -0.00023 -0.00497 -0.06963 -0.07430 0.82351 D47 -2.67454 -0.00029 0.01624 -0.08561 -0.06916 -2.74370 D48 2.95025 0.00191 0.01196 -0.05892 -0.04596 2.90429 D49 -1.16024 -0.00020 -0.01481 -0.06755 -0.08247 -1.24271 D50 1.55060 -0.00026 0.00640 -0.08353 -0.07733 1.47327 D51 0.93997 0.00112 0.00418 -0.04807 -0.04289 0.89708 D52 3.11267 -0.00100 -0.02259 -0.05670 -0.07941 3.03326 D53 -0.45968 -0.00106 -0.00138 -0.07267 -0.07427 -0.53394 D54 1.04332 0.00283 0.02424 -0.04487 -0.02050 1.02282 D55 -1.86352 0.00171 0.02350 -0.08274 -0.05922 -1.92274 D56 -0.63628 -0.00008 0.02715 -0.00424 0.02310 -0.61318 D57 2.74007 -0.00120 0.02641 -0.04211 -0.01561 2.72445 D58 2.94284 0.00035 0.00587 0.01404 0.01982 2.96266 D59 0.03600 -0.00078 0.00513 -0.02383 -0.01889 0.01711 D60 -0.14763 0.00066 -0.01748 0.04770 0.03019 -0.11743 D61 -2.95551 -0.00111 -0.01458 -0.02036 -0.03509 -2.99060 D62 2.76135 0.00171 -0.01719 0.08576 0.06863 2.82998 D63 -0.04654 -0.00005 -0.01429 0.01770 0.00335 -0.04319 D64 -1.26567 -0.00165 -0.01065 0.00117 -0.00876 -1.27443 D65 0.68157 -0.00187 -0.02385 -0.02899 -0.05356 0.62802 D66 -2.96283 -0.00201 -0.00791 -0.04004 -0.04791 -3.01074 D67 1.54309 0.00047 -0.01391 0.07042 0.05720 1.60030 D68 -2.79284 0.00025 -0.02711 0.04025 0.01241 -2.78044 D69 -0.15406 0.00010 -0.01117 0.02920 0.01806 -0.13601 Item Value Threshold Converged? Maximum Force 0.025230 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.202333 0.001800 NO RMS Displacement 0.042896 0.001200 NO Predicted change in Energy=-5.014113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462300 0.858671 0.428562 2 6 0 0.577403 0.084614 -0.455174 3 6 0 -0.753912 0.408846 -0.132411 4 6 0 -0.690381 1.415638 0.966193 5 8 0 0.640914 1.543683 1.347194 6 1 0 0.916070 -0.351851 -1.384964 7 1 0 -1.557794 0.479822 -0.863345 8 8 0 -1.568893 2.037912 1.499662 9 8 0 2.658967 0.967673 0.462278 10 6 0 -1.278821 -2.189306 -0.479807 11 6 0 0.167518 -2.717601 -0.316818 12 6 0 0.982023 -1.923923 0.674194 13 6 0 0.403126 -1.627879 1.907619 14 6 0 -0.985907 -1.373501 1.920261 15 6 0 -1.670526 -1.290229 0.695905 16 1 0 0.113961 -3.740232 0.081231 17 1 0 0.674981 -2.796837 -1.283815 18 1 0 -1.415208 -1.625376 -1.424554 19 1 0 -1.970566 -3.039148 -0.539327 20 1 0 1.010667 -1.417412 2.782529 21 1 0 -1.461668 -1.001602 2.824022 22 1 0 -2.710648 -0.972298 0.710145 23 1 0 2.064064 -1.961825 0.583478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470780 0.000000 3 C 2.329942 1.407730 0.000000 4 C 2.287639 2.323615 1.491509 0.000000 5 O 1.409894 2.319794 2.328654 1.390649 0.000000 6 H 2.247801 1.081530 2.221799 3.351514 3.336682 7 H 3.306587 2.209493 1.088819 2.230553 3.294329 8 O 3.424324 3.499049 2.445753 1.201497 2.269528 9 O 1.202094 2.440168 3.509087 3.416539 2.277587 10 C 4.198695 2.935453 2.673313 3.928460 4.578048 11 C 3.875793 2.835411 3.264615 4.412004 4.599085 12 C 2.834401 2.339531 3.017597 3.746314 3.548743 13 C 3.080972 2.923319 3.106237 3.368240 3.229463 14 C 3.633383 3.195736 2.728378 2.962580 3.388941 15 C 3.808391 2.875476 2.100748 2.890581 3.714565 16 H 4.805057 3.889981 4.244254 5.292743 5.458947 17 H 4.112767 2.999821 3.693761 4.967062 5.075775 18 H 4.229017 2.798976 2.499001 3.935583 4.685420 19 H 5.283405 4.032012 3.678925 4.873457 5.601887 20 H 3.305403 3.595347 3.865984 3.770784 3.311343 21 H 4.212888 4.011334 3.351235 3.144752 3.616676 22 H 4.565657 3.645039 2.538951 3.138356 4.238981 23 H 2.888134 2.734386 3.751476 4.375008 3.859690 6 7 8 9 10 6 H 0.000000 7 H 2.661535 0.000000 8 O 4.495228 2.830471 0.000000 9 O 2.862016 4.447061 4.482899 0.000000 10 C 3.002182 2.710935 4.676730 5.134219 0.000000 11 C 2.701489 3.674085 5.378626 4.516144 1.548404 12 C 2.591504 3.820037 4.783795 3.349384 2.552168 13 C 3.568258 3.995729 4.182501 3.730244 2.973877 14 C 3.947886 3.392687 3.486333 4.570768 2.551796 15 C 3.449790 2.361578 3.425328 4.888477 1.531036 16 H 3.778126 4.636361 6.183113 5.365317 2.158698 17 H 2.458925 3.987301 6.013112 4.599628 2.198377 18 H 2.656745 2.183379 4.689812 5.184876 1.108677 19 H 4.033526 3.557880 5.485923 6.204064 1.097400 20 H 4.302601 4.846533 4.498793 3.713367 4.059607 21 H 4.877641 3.974988 3.317239 5.141548 3.515588 22 H 4.234090 2.431788 3.314860 5.714691 2.224235 23 H 2.790103 4.601390 5.480480 2.991749 3.515280 11 12 13 14 15 11 C 0.000000 12 C 1.508459 0.000000 13 C 2.488197 1.394309 0.000000 14 C 2.853334 2.393406 1.412190 0.000000 15 C 2.537992 2.727279 2.425343 1.405234 0.000000 16 H 1.098674 2.098599 2.807373 3.192672 3.092690 17 H 1.094934 2.165654 3.409636 3.879502 3.419146 18 H 2.219246 3.200092 3.796013 3.381646 2.161911 19 H 2.173547 3.381441 3.689666 3.129458 2.162069 20 H 3.465161 2.168513 1.085758 2.175257 3.399848 21 H 3.932400 3.382907 2.170132 1.086941 2.157732 22 H 3.519172 3.813489 3.399899 2.144779 1.087721 23 H 2.231281 1.086498 2.150252 3.381632 3.796161 16 17 18 19 20 16 H 0.000000 17 H 1.751596 0.000000 18 H 3.013032 2.400212 0.000000 19 H 2.285140 2.758966 1.758067 0.000000 20 H 3.673770 4.307047 4.860830 4.748948 0.000000 21 H 4.183970 4.966132 4.294374 3.965185 2.507400 22 H 4.004423 4.332124 2.581011 2.526019 4.282649 23 H 2.686612 2.472566 4.031218 4.324298 2.498371 21 22 23 21 H 0.000000 22 H 2.455461 0.000000 23 H 4.286356 4.877815 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457326 1.194987 -0.237068 2 6 0 -0.336888 0.693177 -1.047007 3 6 0 -0.366871 -0.713728 -1.009301 4 6 0 -1.539742 -1.090133 -0.168295 5 8 0 -2.067730 0.078396 0.369917 6 1 0 0.161554 1.296921 -1.793169 7 1 0 -0.097673 -1.351354 -1.849832 8 8 0 -2.005888 -2.170825 0.073381 9 8 0 -1.869863 2.308333 -0.049171 10 6 0 2.297857 -0.584194 -0.838858 11 6 0 2.404097 0.879745 -0.345755 12 6 0 1.263279 1.288614 0.552471 13 6 0 0.903714 0.425003 1.586391 14 6 0 1.011224 -0.960018 1.332545 15 6 0 1.328479 -1.387774 0.032139 16 1 0 3.316744 0.970185 0.259209 17 1 0 2.527189 1.574994 -1.182629 18 1 0 1.968735 -0.647787 -1.895645 19 1 0 3.291218 -1.049641 -0.809207 20 1 0 0.390556 0.785374 2.472772 21 1 0 0.613565 -1.675622 2.047542 22 1 0 1.287019 -2.453405 -0.181987 23 1 0 1.042004 2.349030 0.636347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203643 0.8533341 0.6541693 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.8383322478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986026. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680087094 A.U. after 13 cycles Convg = 0.6189D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000565379 -0.000096670 -0.001781109 2 6 -0.002647688 -0.004102395 0.006663340 3 6 -0.001689711 -0.000507860 -0.003975502 4 6 0.000359190 0.000161532 0.000078011 5 8 -0.000344390 0.000144089 -0.000291593 6 1 0.002535546 0.003372967 0.000285605 7 1 0.002410811 0.001308225 0.002832709 8 8 -0.000381173 -0.000588891 -0.000226941 9 8 -0.000311076 -0.000227883 0.000074763 10 6 -0.002710612 0.004202005 -0.000957015 11 6 -0.001525449 -0.004946080 -0.003446374 12 6 0.000395668 0.005852537 0.000437630 13 6 -0.013487614 0.001317372 -0.004326224 14 6 0.010994910 -0.003214210 0.002711146 15 6 0.002938344 0.001713177 -0.005999803 16 1 0.000846889 -0.000869110 -0.000610382 17 1 -0.000113021 0.001118962 0.000111889 18 1 0.001647230 -0.006401447 0.005702006 19 1 -0.000083297 0.000735156 0.001787544 20 1 -0.000051827 0.000566846 -0.000051367 21 1 0.000269643 0.000114949 -0.000144858 22 1 0.000101816 0.000816721 0.000951193 23 1 0.000280433 -0.000469993 0.000175332 ------------------------------------------------------------------- Cartesian Forces: Max 0.013487614 RMS 0.003181207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012433971 RMS 0.001756710 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.59D-03 DEPred=-5.01D-03 R= 7.16D-01 SS= 1.41D+00 RLast= 4.57D-01 DXNew= 4.5585D+00 1.3710D+00 Trust test= 7.16D-01 RLast= 4.57D-01 DXMaxT set to 2.71D+00 ITU= 1 0 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00852 0.00968 0.01058 0.01097 Eigenvalues --- 0.01308 0.01392 0.01468 0.01674 0.01848 Eigenvalues --- 0.02287 0.02497 0.03278 0.03560 0.03877 Eigenvalues --- 0.04012 0.04621 0.05015 0.05459 0.05596 Eigenvalues --- 0.06475 0.06579 0.07258 0.07322 0.07642 Eigenvalues --- 0.08856 0.09987 0.11100 0.11566 0.11698 Eigenvalues --- 0.13063 0.13717 0.15637 0.15988 0.17949 Eigenvalues --- 0.20762 0.21607 0.21907 0.23177 0.24016 Eigenvalues --- 0.25312 0.27050 0.28705 0.29614 0.30836 Eigenvalues --- 0.32346 0.32806 0.33048 0.33432 0.33916 Eigenvalues --- 0.35520 0.35806 0.35861 0.35934 0.38693 Eigenvalues --- 0.42187 0.51538 0.52622 0.54372 0.93419 Eigenvalues --- 0.946571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.09755704D-03 EMin= 1.20762356D-03 Quartic linear search produced a step of -0.13200. Iteration 1 RMS(Cart)= 0.03338596 RMS(Int)= 0.00074489 Iteration 2 RMS(Cart)= 0.00072140 RMS(Int)= 0.00020560 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00020560 Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77937 -0.00121 -0.00214 0.00142 -0.00064 2.77873 R2 2.66431 0.00009 -0.00008 0.00424 0.00411 2.66842 R3 2.27163 -0.00033 0.00040 -0.00117 -0.00078 2.27085 R4 2.66022 -0.00163 0.00250 -0.00104 0.00147 2.66170 R5 2.04380 0.00083 0.00134 0.00558 0.00685 2.05064 R6 4.42107 -0.00194 0.00000 0.00000 0.00000 4.42107 R7 2.81854 -0.00050 0.00102 -0.00044 0.00056 2.81910 R8 2.05757 -0.00338 -0.00345 0.00136 -0.00212 2.05545 R9 3.96984 -0.00143 0.00000 0.00000 0.00000 3.96984 R10 2.62795 -0.00012 -0.00189 -0.00125 -0.00326 2.62469 R11 2.27050 -0.00013 -0.00010 0.00045 0.00035 2.27085 R12 4.89723 -0.00090 -0.00931 0.02473 0.01558 4.91282 R13 4.46274 0.00080 -0.01138 0.02858 0.01728 4.48001 R14 2.92606 -0.00050 0.00271 -0.00202 0.00071 2.92677 R15 2.89324 -0.00211 0.00193 -0.01784 -0.01599 2.87724 R16 2.09510 -0.00832 0.00367 -0.02648 -0.02281 2.07229 R17 2.07379 -0.00061 0.00020 -0.00278 -0.00258 2.07121 R18 2.85057 0.00327 0.00079 0.02208 0.02308 2.87365 R19 2.07619 0.00055 -0.00003 -0.00107 -0.00110 2.07510 R20 2.06913 -0.00023 0.00007 -0.00026 -0.00019 2.06894 R21 2.63486 -0.00158 -0.00137 0.00208 0.00067 2.63554 R22 2.05318 0.00028 -0.00036 0.00072 0.00036 2.05354 R23 2.66865 -0.01243 -0.01124 -0.01285 -0.02411 2.64454 R24 2.05179 0.00004 0.00021 0.00186 0.00207 2.05385 R25 2.65551 0.00002 -0.00173 0.00523 0.00356 2.65907 R26 2.05402 -0.00020 0.00018 -0.00078 -0.00060 2.05342 R27 2.05549 0.00015 0.00000 -0.00036 -0.00036 2.05514 A1 1.87202 -0.00056 0.00164 -0.00014 0.00161 1.87363 A2 2.29630 0.00021 -0.00114 0.00061 -0.00057 2.29573 A3 2.11487 0.00034 -0.00053 -0.00048 -0.00105 2.11382 A4 1.88600 0.00112 -0.00019 -0.00251 -0.00292 1.88308 A5 2.14189 -0.00116 -0.00420 -0.00387 -0.00860 2.13329 A6 2.19716 -0.00037 0.00563 -0.00988 -0.00442 2.19273 A7 1.85883 -0.00047 -0.00183 0.00422 0.00237 1.86120 A8 2.16437 0.00164 0.01317 -0.00173 0.01169 2.17606 A9 2.07363 -0.00098 -0.00853 -0.00484 -0.01356 2.06007 A10 1.88045 0.00019 0.00167 -0.00061 0.00102 1.88147 A11 2.27247 -0.00083 -0.00126 -0.00541 -0.00664 2.26583 A12 2.13015 0.00064 -0.00043 0.00602 0.00561 2.13576 A13 1.91184 -0.00027 -0.00106 0.00074 -0.00041 1.91144 A14 1.12595 -0.00054 0.00412 -0.01096 -0.00686 1.11909 A15 1.09634 -0.00103 0.00498 -0.01233 -0.00746 1.08888 A16 1.93746 0.00143 -0.00518 0.03221 0.02695 1.96441 A17 1.95860 -0.00208 0.00255 -0.06210 -0.05968 1.89892 A18 1.90741 0.00061 0.00045 0.01542 0.01583 1.92323 A19 1.90097 0.00101 0.00172 0.01861 0.02098 1.92194 A20 1.91255 -0.00127 0.00134 -0.00825 -0.00757 1.90498 A21 1.84434 0.00022 -0.00062 0.00302 0.00238 1.84672 A22 1.97578 -0.00336 0.00173 -0.03343 -0.03161 1.94417 A23 1.88617 0.00144 -0.00014 0.03535 0.03521 1.92138 A24 1.94404 0.00082 -0.00092 -0.01787 -0.01911 1.92494 A25 1.85255 0.00020 -0.00288 0.01575 0.01332 1.86587 A26 1.94769 0.00160 0.00061 0.00343 0.00280 1.95049 A27 1.84960 -0.00054 0.00148 0.00265 0.00428 1.85387 A28 1.35249 0.00487 0.00805 0.03967 0.04771 1.40020 A29 2.16945 -0.00259 0.00166 0.00241 0.00397 2.17342 A30 1.55096 -0.00077 -0.00650 -0.01377 -0.02021 1.53075 A31 2.05861 -0.00212 -0.00804 -0.01245 -0.02046 2.03815 A32 2.05391 0.00066 0.00435 -0.00188 0.00212 2.05602 A33 2.08834 0.00099 0.00311 0.00264 0.00560 2.09394 A34 2.04265 0.00376 0.00258 0.01800 0.02022 2.06288 A35 2.11960 -0.00177 -0.00178 -0.01389 -0.01557 2.10403 A36 2.10395 -0.00207 -0.00174 -0.00788 -0.00959 2.09436 A37 2.07382 -0.00036 0.00215 -0.01647 -0.01447 2.05935 A38 2.09394 -0.00013 -0.00255 0.00715 0.00477 2.09870 A39 2.08395 0.00035 -0.00184 0.00746 0.00572 2.08966 A40 1.49162 0.00359 0.00368 -0.00224 0.00170 1.49332 A41 2.20984 -0.00165 0.00300 0.02030 0.02344 2.23328 A42 1.40525 -0.00038 -0.00338 -0.00017 -0.00360 1.40165 A43 2.10555 -0.00129 -0.00240 -0.01656 -0.01918 2.08637 A44 2.01124 0.00069 0.00425 0.00610 0.01038 2.02163 A45 2.06211 0.00001 -0.00275 0.00326 0.00047 2.06258 D1 0.09022 0.00037 -0.00245 0.01494 0.01245 0.10267 D2 2.89070 -0.00079 0.00243 -0.03286 -0.03021 2.86049 D3 -3.05173 0.00038 0.00053 0.00733 0.00776 -3.04397 D4 -0.25125 -0.00078 0.00541 -0.04048 -0.03490 -0.28615 D5 -0.16133 -0.00003 0.00205 0.00032 0.00241 -0.15892 D6 2.98057 -0.00004 -0.00057 0.00698 0.00651 2.98709 D7 0.00962 -0.00048 0.00185 -0.02337 -0.02149 -0.01187 D8 2.51819 -0.00071 0.00198 -0.02832 -0.02651 2.49168 D9 -2.77718 0.00090 -0.00093 0.02479 0.02403 -2.75315 D10 -0.26861 0.00067 -0.00080 0.01985 0.01901 -0.24960 D11 1.64873 0.00028 -0.00117 0.05695 0.05574 1.70447 D12 -1.89629 -0.00084 0.00303 0.00217 0.00535 -1.89095 D13 -0.10785 0.00041 -0.00073 0.02384 0.02316 -0.08469 D14 3.04976 0.00057 0.00040 0.02312 0.02360 3.07336 D15 -2.65546 -0.00049 -0.00975 0.02738 0.01744 -2.63802 D16 0.50215 -0.00033 -0.00862 0.02667 0.01789 0.52004 D17 1.95945 0.00101 -0.00086 0.02975 0.02873 1.98818 D18 -1.88624 0.00108 0.00244 0.02734 0.02978 -1.85646 D19 0.16767 -0.00020 -0.00089 -0.01494 -0.01589 0.15177 D20 -2.98836 -0.00036 -0.00192 -0.01442 -0.01643 -3.00479 D21 2.19473 -0.00071 -0.00839 -0.01346 -0.02131 2.17341 D22 0.17963 -0.00110 -0.00417 -0.02432 -0.02859 0.15104 D23 -2.01664 -0.00052 -0.00360 -0.01748 -0.02104 -2.03768 D24 -1.85919 -0.00135 0.00596 -0.01749 -0.01163 -1.87082 D25 0.32783 -0.00069 0.00740 -0.03251 -0.02545 0.30239 D26 2.38994 -0.00131 0.00189 -0.02430 -0.02255 2.36739 D27 -0.31204 0.00073 -0.00904 0.01140 0.00243 -0.30961 D28 1.73458 -0.00006 -0.01169 0.03422 0.02250 1.75707 D29 -2.52372 0.00059 -0.01050 0.04855 0.03773 -2.48599 D30 1.81974 0.00159 -0.00881 0.01467 0.00574 1.82548 D31 -2.41683 0.00080 -0.01146 0.03748 0.02581 -2.39102 D32 -0.39194 0.00146 -0.01027 0.05182 0.04104 -0.35090 D33 -2.42353 0.00100 -0.00774 -0.00903 -0.01684 -2.44037 D34 -0.37692 0.00021 -0.01039 0.01379 0.00323 -0.37369 D35 1.64798 0.00087 -0.00920 0.02812 0.01846 1.66643 D36 1.90926 -0.00141 0.00656 -0.01382 -0.00726 1.90199 D37 -0.36701 -0.00142 0.00125 -0.03056 -0.02944 -0.39645 D38 -3.02509 -0.00017 0.00388 -0.01628 -0.01242 -3.03751 D39 -0.25571 -0.00044 0.00566 0.03013 0.03565 -0.22006 D40 -2.53197 -0.00045 0.00035 0.01339 0.01348 -2.51850 D41 1.09313 0.00080 0.00298 0.02767 0.03050 1.12363 D42 -2.26547 -0.00057 0.00469 0.02072 0.02533 -2.24014 D43 1.74145 -0.00057 -0.00062 0.00398 0.00315 1.74461 D44 -0.91664 0.00068 0.00201 0.01827 0.02018 -0.89646 D45 -1.31267 0.00070 0.00499 -0.01006 -0.00522 -1.31789 D46 0.82351 -0.00003 0.00981 0.01109 0.02054 0.84405 D47 -2.74370 -0.00093 0.00913 -0.01679 -0.00779 -2.75149 D48 2.90429 0.00069 0.00607 -0.04472 -0.03870 2.86559 D49 -1.24271 -0.00004 0.01089 -0.02357 -0.01295 -1.25566 D50 1.47327 -0.00094 0.01021 -0.05145 -0.04128 1.43199 D51 0.89708 0.00041 0.00566 -0.05861 -0.05300 0.84409 D52 3.03326 -0.00031 0.01048 -0.03746 -0.02724 3.00602 D53 -0.53394 -0.00122 0.00980 -0.06534 -0.05557 -0.58952 D54 1.02282 0.00146 0.00271 0.01149 0.01413 1.03695 D55 -1.92274 0.00211 0.00782 0.03370 0.04150 -1.88124 D56 -0.61318 -0.00205 -0.00305 -0.03413 -0.03730 -0.65048 D57 2.72445 -0.00140 0.00206 -0.01192 -0.00994 2.71452 D58 2.96266 -0.00102 -0.00262 -0.00446 -0.00726 2.95540 D59 0.01711 -0.00038 0.00249 0.01775 0.02010 0.03721 D60 -0.11743 0.00020 -0.00399 0.00802 0.00404 -0.11339 D61 -2.99060 0.00072 0.00463 0.01468 0.01929 -2.97131 D62 2.82998 -0.00041 -0.00906 -0.01473 -0.02390 2.80608 D63 -0.04319 0.00010 -0.00044 -0.00807 -0.00865 -0.05184 D64 -1.27443 -0.00074 0.00116 0.02284 0.02400 -1.25044 D65 0.62802 0.00201 0.00707 0.02094 0.02785 0.65587 D66 -3.01074 0.00089 0.00632 0.00680 0.01291 -2.99783 D67 1.60030 -0.00132 -0.00755 0.01620 0.00870 1.60900 D68 -2.78044 0.00142 -0.00164 0.01430 0.01256 -2.76788 D69 -0.13601 0.00031 -0.00238 0.00016 -0.00238 -0.13839 Item Value Threshold Converged? Maximum Force 0.012297 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.126276 0.001800 NO RMS Displacement 0.033454 0.001200 NO Predicted change in Energy=-1.206622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463630 0.900123 0.442586 2 6 0 0.609444 0.094790 -0.442856 3 6 0 -0.732645 0.405828 -0.149684 4 6 0 -0.707219 1.412215 0.951231 5 8 0 0.614522 1.578095 1.344422 6 1 0 0.972761 -0.319281 -1.377792 7 1 0 -1.527174 0.477000 -0.889107 8 8 0 -1.613014 2.004374 1.473652 9 8 0 2.656728 1.034496 0.492655 10 6 0 -1.290782 -2.193243 -0.448965 11 6 0 0.147058 -2.754417 -0.320841 12 6 0 0.976374 -1.937091 0.657246 13 6 0 0.393573 -1.654903 1.892482 14 6 0 -0.978665 -1.382854 1.929407 15 6 0 -1.663238 -1.272457 0.705009 16 1 0 0.117879 -3.781743 0.065891 17 1 0 0.621387 -2.811853 -1.305918 18 1 0 -1.377509 -1.657700 -1.401970 19 1 0 -2.014320 -3.014859 -0.501234 20 1 0 1.012955 -1.443702 2.760241 21 1 0 -1.437621 -1.005719 2.839284 22 1 0 -2.694677 -0.928145 0.722573 23 1 0 2.058222 -1.981113 0.564744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470443 0.000000 3 C 2.327817 1.408509 0.000000 4 C 2.287694 2.326519 1.491803 0.000000 5 O 1.412069 2.322625 2.328395 1.388926 0.000000 6 H 2.245367 1.085153 2.223160 3.353320 3.337487 7 H 3.301113 2.215933 1.087698 2.221215 3.284498 8 O 3.427566 3.501262 2.442462 1.201683 2.271637 9 O 1.201684 2.439180 3.506518 3.416007 2.278511 10 C 4.236810 2.974221 2.675118 3.911575 4.590143 11 C 3.958768 2.889060 3.284863 4.439457 4.665007 12 C 2.886742 2.339530 3.010175 3.760154 3.599956 13 C 3.126560 2.926061 3.112142 3.391889 3.286559 14 C 3.658884 3.214523 2.753640 2.973705 3.412869 15 C 3.816579 2.889990 2.100749 2.860430 3.704415 16 H 4.885982 3.940555 4.278507 5.333087 5.532555 17 H 4.188723 3.032094 3.677465 4.970178 5.127962 18 H 4.244634 2.817642 2.498444 3.925713 4.688415 19 H 5.321091 4.069086 3.669793 4.839127 5.604684 20 H 3.326883 3.576257 3.864654 3.793122 3.360737 21 H 4.218252 4.021696 3.379850 3.153511 3.622429 22 H 4.551095 3.649909 2.527823 3.078889 4.197467 23 H 2.944483 2.724626 3.741234 4.394509 3.919200 6 7 8 9 10 6 H 0.000000 7 H 2.668810 0.000000 8 O 4.496258 2.814759 0.000000 9 O 2.857802 4.441295 4.487061 0.000000 10 C 3.081895 2.716579 4.628204 5.185343 0.000000 11 C 2.780076 3.683481 5.381836 4.616934 1.548779 12 C 2.599751 3.806152 4.786084 3.417748 2.535609 13 C 3.579670 3.996438 4.194296 3.783418 2.934149 14 C 3.984573 3.421103 3.476122 4.596077 2.531956 15 C 3.492148 2.370721 3.366148 4.901962 1.522572 16 H 3.847556 4.664238 6.201366 5.461139 2.184659 17 H 2.518243 3.950519 5.992879 4.708702 2.184820 18 H 2.704759 2.200539 4.662130 5.206976 1.096607 19 H 4.117905 3.546947 5.408689 6.261292 1.096035 20 H 4.288270 4.843459 4.521090 3.739706 4.020947 21 H 4.905595 4.013399 3.310041 5.141286 3.499193 22 H 4.269935 2.436187 3.214620 5.704590 2.223487 23 H 2.777293 4.583783 5.494378 3.075273 3.505486 11 12 13 14 15 11 C 0.000000 12 C 1.520672 0.000000 13 C 2.483646 1.394666 0.000000 14 C 2.865669 2.397447 1.399433 0.000000 15 C 2.554554 2.722420 2.405583 1.407117 0.000000 16 H 1.098095 2.118834 2.817071 3.229516 3.142828 17 H 1.094835 2.178357 3.408840 3.881950 3.410730 18 H 2.167010 3.139936 3.740342 3.366407 2.160883 19 H 2.184473 3.383476 3.657499 3.105485 2.148080 20 H 3.458442 2.160407 1.086852 2.158828 3.378655 21 H 3.944051 3.384688 2.161283 1.086621 2.162679 22 H 3.535454 3.807736 3.381442 2.146603 1.087531 23 H 2.243838 1.086687 2.154149 3.382736 3.790928 16 17 18 19 20 16 H 0.000000 17 H 1.753872 0.000000 18 H 2.983683 2.310169 0.000000 19 H 2.335811 2.763273 1.748924 0.000000 20 H 3.677923 4.307994 4.804594 4.719125 0.000000 21 H 4.221090 4.968333 4.291495 3.940595 2.490662 22 H 4.060138 4.319654 2.604009 2.512960 4.261974 23 H 2.693707 2.500800 3.972003 4.334805 2.490301 21 22 23 21 H 0.000000 22 H 2.463062 0.000000 23 H 4.283204 4.870698 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508435 1.178187 -0.221813 2 6 0 -0.368565 0.720197 -1.029986 3 6 0 -0.366841 -0.688249 -1.016742 4 6 0 -1.520137 -1.108870 -0.169121 5 8 0 -2.088484 0.036528 0.373246 6 1 0 0.092415 1.345891 -1.787325 7 1 0 -0.100538 -1.314801 -1.865036 8 8 0 -1.938312 -2.209768 0.070033 9 8 0 -1.954129 2.276302 -0.022949 10 6 0 2.299238 -0.578764 -0.826223 11 6 0 2.437477 0.893105 -0.364480 12 6 0 1.276633 1.306220 0.526710 13 6 0 0.945924 0.440840 1.569227 14 6 0 1.036842 -0.936564 1.339219 15 6 0 1.321263 -1.370355 0.031201 16 1 0 3.354284 1.018357 0.226780 17 1 0 2.539480 1.554796 -1.230750 18 1 0 1.977730 -0.591555 -1.874563 19 1 0 3.276567 -1.074517 -0.807556 20 1 0 0.434527 0.811464 2.453737 21 1 0 0.640090 -1.640227 2.065987 22 1 0 1.258504 -2.434972 -0.181816 23 1 0 1.053956 2.366585 0.609961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234971 0.8441066 0.6476572 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4429923436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680905741 A.U. after 13 cycles Convg = 0.4950D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000578328 -0.000759895 0.000811566 2 6 -0.003176652 -0.008112701 0.002997178 3 6 -0.004094228 -0.000470630 0.000615566 4 6 -0.000178212 -0.000072173 -0.001782779 5 8 0.000850762 -0.000338498 -0.000172015 6 1 0.001567826 0.003536103 0.002422136 7 1 0.002354971 0.000233961 0.001617681 8 8 0.000210638 0.000167818 0.000446032 9 8 -0.000377951 -0.000242570 -0.000184812 10 6 -0.000567630 -0.002366625 -0.003663033 11 6 0.001619130 0.003169682 0.000823618 12 6 -0.001675010 0.000250185 -0.004806837 13 6 -0.001817754 0.003433247 0.000855238 14 6 0.003858987 0.000023703 -0.000314970 15 6 0.003476480 0.004128101 -0.004614214 16 1 -0.000188905 -0.000013835 0.000390056 17 1 0.000924139 0.000402692 0.000662001 18 1 -0.003638641 -0.000973624 0.000821265 19 1 0.000279100 -0.001165153 0.001603609 20 1 -0.000197782 -0.000249223 0.000278129 21 1 0.000205983 -0.000222856 0.000076412 22 1 -0.000078904 0.000132941 0.000340279 23 1 0.000065324 -0.000490653 0.000777895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008112701 RMS 0.002082128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004264555 RMS 0.001173370 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -8.19D-04 DEPred=-1.21D-03 R= 6.78D-01 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 4.5585D+00 7.1903D-01 Trust test= 6.78D-01 RLast= 2.40D-01 DXMaxT set to 2.71D+00 ITU= 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00845 0.00925 0.01057 0.01297 Eigenvalues --- 0.01310 0.01388 0.01565 0.01751 0.02151 Eigenvalues --- 0.02439 0.02622 0.03171 0.03602 0.03822 Eigenvalues --- 0.03981 0.04619 0.05068 0.05460 0.05584 Eigenvalues --- 0.06473 0.06674 0.07258 0.07601 0.07653 Eigenvalues --- 0.08817 0.10224 0.11304 0.11542 0.11680 Eigenvalues --- 0.13378 0.13831 0.15185 0.17513 0.17728 Eigenvalues --- 0.19516 0.21497 0.21867 0.23135 0.24026 Eigenvalues --- 0.25311 0.26984 0.28462 0.28881 0.30715 Eigenvalues --- 0.32311 0.32476 0.33049 0.33542 0.33917 Eigenvalues --- 0.35520 0.35805 0.35855 0.35918 0.38786 Eigenvalues --- 0.40601 0.51290 0.52512 0.53950 0.93394 Eigenvalues --- 0.946631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.03560848D-03 EMin= 9.75195867D-04 Quartic linear search produced a step of -0.22191. Iteration 1 RMS(Cart)= 0.05876457 RMS(Int)= 0.00211107 Iteration 2 RMS(Cart)= 0.00248572 RMS(Int)= 0.00050676 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00050676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050676 Iteration 1 RMS(Cart)= 0.00010704 RMS(Int)= 0.00003483 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00003835 Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00004109 Iteration 4 RMS(Cart)= 0.00000451 RMS(Int)= 0.00004239 Iteration 5 RMS(Cart)= 0.00000217 RMS(Int)= 0.00004301 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00004332 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00004347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77873 -0.00062 0.00014 0.00320 0.00329 2.78203 R2 2.66842 -0.00093 -0.00091 -0.00117 -0.00194 2.66648 R3 2.27085 -0.00041 0.00017 -0.00136 -0.00119 2.26967 R4 2.66170 -0.00003 -0.00033 -0.00959 -0.00973 2.65196 R5 2.05064 -0.00109 -0.00152 0.00595 0.00466 2.05531 R6 4.42107 -0.00426 0.00000 0.00000 0.00000 4.42107 R7 2.81910 -0.00034 -0.00012 -0.00204 -0.00222 2.81688 R8 2.05545 -0.00153 0.00047 -0.01722 -0.01656 2.03889 R9 3.96984 -0.00394 0.00000 0.00000 0.00000 3.96984 R10 2.62469 0.00074 0.00072 0.00590 0.00677 2.63146 R11 2.27085 0.00012 -0.00008 0.00005 -0.00003 2.27083 R12 4.91282 -0.00170 -0.00346 0.06421 0.06028 4.97310 R13 4.48001 0.00003 -0.00383 0.05790 0.05334 4.53336 R14 2.92677 0.00136 -0.00016 0.01613 0.01572 2.94249 R15 2.87724 0.00130 0.00355 -0.00550 -0.00168 2.87556 R16 2.07229 -0.00090 0.00506 -0.01744 -0.01237 2.05991 R17 2.07121 0.00061 0.00057 -0.00002 0.00056 2.07176 R18 2.87365 -0.00179 -0.00512 -0.00266 -0.00831 2.86535 R19 2.07510 0.00015 0.00024 0.00104 0.00128 2.07638 R20 2.06894 -0.00022 0.00004 0.00015 0.00020 2.06913 R21 2.63554 -0.00055 -0.00015 -0.00683 -0.00726 2.62828 R22 2.05354 0.00002 -0.00008 0.00139 0.00131 2.05485 R23 2.64454 -0.00425 0.00535 -0.02555 -0.02023 2.62431 R24 2.05385 0.00006 -0.00046 0.00073 0.00028 2.05413 R25 2.65907 0.00081 -0.00079 0.00036 -0.00020 2.65887 R26 2.05342 -0.00010 0.00013 -0.00098 -0.00085 2.05257 R27 2.05514 0.00013 0.00008 0.00062 0.00070 2.05583 A1 1.87363 -0.00035 -0.00036 -0.00442 -0.00489 1.86874 A2 2.29573 -0.00011 0.00013 0.00013 0.00023 2.29596 A3 2.11382 0.00047 0.00023 0.00420 0.00441 2.11823 A4 1.88308 0.00101 0.00065 0.00474 0.00550 1.88857 A5 2.13329 -0.00086 0.00191 -0.02357 -0.02109 2.11220 A6 2.19273 -0.00038 0.00098 0.02130 0.02165 2.21439 A7 1.86120 -0.00095 -0.00053 0.00078 0.00026 1.86146 A8 2.17606 0.00033 -0.00259 0.01233 0.00883 2.18489 A9 2.06007 0.00067 0.00301 -0.00542 -0.00178 2.05829 A10 1.88147 0.00029 -0.00023 -0.00124 -0.00154 1.87993 A11 2.26583 0.00041 0.00147 -0.00039 0.00110 2.26693 A12 2.13576 -0.00070 -0.00124 0.00153 0.00031 2.13608 A13 1.91144 -0.00002 0.00009 0.00113 0.00131 1.91275 A14 1.11909 -0.00134 0.00152 -0.02840 -0.02665 1.09244 A15 1.08888 -0.00193 0.00166 -0.02507 -0.02340 1.06548 A16 1.96441 -0.00256 -0.00598 0.01287 0.00473 1.96914 A17 1.89892 0.00241 0.01324 0.01781 0.03165 1.93057 A18 1.92323 0.00051 -0.00351 -0.01210 -0.01499 1.90825 A19 1.92194 -0.00065 -0.00465 -0.00553 -0.00996 1.91198 A20 1.90498 0.00109 0.00168 -0.02167 -0.01942 1.88556 A21 1.84672 -0.00069 -0.00053 0.00838 0.00752 1.85424 A22 1.94417 0.00168 0.00701 -0.00152 0.00258 1.94675 A23 1.92138 -0.00036 -0.00781 0.00121 -0.00578 1.91560 A24 1.92494 -0.00006 0.00424 0.00549 0.01066 1.93560 A25 1.86587 -0.00125 -0.00296 0.01724 0.01510 1.88096 A26 1.95049 -0.00056 -0.00062 -0.01478 -0.01423 1.93626 A27 1.85387 0.00045 -0.00095 -0.00744 -0.00882 1.84505 A28 1.40020 0.00147 -0.01059 -0.04049 -0.05101 1.34919 A29 2.17342 -0.00214 -0.00088 -0.00530 -0.00529 2.16813 A30 1.53075 0.00079 0.00449 0.02819 0.03255 1.56329 A31 2.03815 0.00049 0.00454 0.04033 0.04382 2.08197 A32 2.05602 0.00032 -0.00047 -0.00930 -0.00874 2.04728 A33 2.09394 -0.00073 -0.00124 -0.02448 -0.02567 2.06827 A34 2.06288 -0.00063 -0.00449 0.01551 0.00993 2.07281 A35 2.10403 0.00057 0.00345 -0.00967 -0.00626 2.09777 A36 2.09436 0.00016 0.00213 0.00215 0.00451 2.09887 A37 2.05935 0.00169 0.00321 -0.00651 -0.00350 2.05584 A38 2.09870 -0.00096 -0.00106 0.00837 0.00729 2.10600 A39 2.08966 -0.00054 -0.00127 0.00292 0.00178 2.09145 A40 1.49332 0.00283 -0.00038 0.01244 0.01257 1.50589 A41 2.23328 -0.00258 -0.00520 -0.01537 -0.02037 2.21291 A42 1.40165 0.00044 0.00080 0.00525 0.00578 1.40743 A43 2.08637 -0.00004 0.00426 0.00613 0.00968 2.09605 A44 2.02163 0.00001 -0.00230 0.00141 -0.00038 2.02124 A45 2.06258 -0.00028 -0.00010 -0.00846 -0.00847 2.05411 D1 0.10267 -0.00001 -0.00276 0.00217 -0.00056 0.10211 D2 2.86049 -0.00062 0.00670 0.01428 0.02043 2.88092 D3 -3.04397 0.00017 -0.00172 -0.01890 -0.02044 -3.06440 D4 -0.28615 -0.00044 0.00774 -0.00680 0.00056 -0.28559 D5 -0.15892 -0.00004 -0.00054 0.00418 0.00352 -0.15540 D6 2.98709 -0.00020 -0.00145 0.02262 0.02095 3.00803 D7 -0.01187 0.00013 0.00477 -0.00681 -0.00198 -0.01385 D8 2.49168 0.00037 0.00588 0.00191 0.00792 2.49960 D9 -2.75315 0.00089 -0.00533 -0.00675 -0.01230 -2.76545 D10 -0.24960 0.00112 -0.00422 0.00197 -0.00240 -0.25200 D11 1.70447 -0.00278 -0.01237 -0.03635 -0.04896 1.65551 D12 -1.89095 -0.00322 -0.00119 -0.02843 -0.03014 -1.92109 D13 -0.08469 -0.00017 -0.00514 0.00935 0.00406 -0.08063 D14 3.07336 0.00016 -0.00524 0.01677 0.01132 3.08468 D15 -2.63802 -0.00030 -0.00387 -0.00611 -0.00948 -2.64750 D16 0.52004 0.00003 -0.00397 0.00131 -0.00223 0.51781 D17 1.98818 -0.00026 -0.00638 0.03604 0.03026 2.01844 D18 -1.85646 -0.00053 -0.00661 0.04865 0.04241 -1.81404 D19 0.15177 0.00021 0.00353 -0.00795 -0.00426 0.14751 D20 -3.00479 -0.00008 0.00365 -0.01472 -0.01084 -3.01563 D21 2.17341 -0.00074 0.00473 -0.01875 -0.01474 2.15867 D22 0.15104 -0.00203 0.00634 -0.03971 -0.03354 0.11750 D23 -2.03768 -0.00079 0.00467 -0.02877 -0.02464 -2.06231 D24 -1.87082 -0.00115 0.00258 0.01390 0.01729 -1.85354 D25 0.30239 0.00017 0.00565 0.02644 0.03220 0.33458 D26 2.36739 -0.00043 0.00500 0.01624 0.02146 2.38885 D27 -0.30961 0.00134 -0.00054 0.12268 0.12196 -0.18765 D28 1.75707 0.00060 -0.00499 0.14396 0.13864 1.89572 D29 -2.48599 0.00090 -0.00837 0.13887 0.13071 -2.35528 D30 1.82548 0.00052 -0.00127 0.13681 0.13544 1.96091 D31 -2.39102 -0.00023 -0.00573 0.15809 0.15212 -2.23890 D32 -0.35090 0.00007 -0.00911 0.15300 0.14419 -0.20671 D33 -2.44037 0.00135 0.00374 0.15034 0.15413 -2.28624 D34 -0.37369 0.00061 -0.00072 0.17162 0.17081 -0.20287 D35 1.66643 0.00091 -0.00410 0.16653 0.16288 1.82932 D36 1.90199 -0.00168 0.00161 -0.07650 -0.07484 1.82715 D37 -0.39645 -0.00048 0.00653 -0.06883 -0.06269 -0.45914 D38 -3.03751 0.00027 0.00276 -0.06444 -0.06183 -3.09934 D39 -0.22006 -0.00256 -0.00791 -0.10420 -0.11166 -0.33172 D40 -2.51850 -0.00135 -0.00299 -0.09653 -0.09952 -2.61801 D41 1.12363 -0.00061 -0.00677 -0.09214 -0.09865 1.02497 D42 -2.24014 -0.00199 -0.00562 -0.09874 -0.10433 -2.34447 D43 1.74461 -0.00078 -0.00070 -0.09107 -0.09219 1.65242 D44 -0.89646 -0.00004 -0.00448 -0.08669 -0.09132 -0.98778 D45 -1.31789 0.00102 0.00116 -0.09677 -0.09510 -1.41299 D46 0.84405 -0.00061 -0.00456 -0.11738 -0.12213 0.72192 D47 -2.75149 -0.00063 0.00173 -0.10917 -0.10702 -2.85851 D48 2.86559 0.00128 0.00859 -0.10826 -0.09918 2.76641 D49 -1.25566 -0.00035 0.00287 -0.12887 -0.12621 -1.38187 D50 1.43199 -0.00037 0.00916 -0.12066 -0.11110 1.32089 D51 0.84409 0.00178 0.01176 -0.10166 -0.08981 0.75427 D52 3.00602 0.00015 0.00605 -0.12227 -0.11684 2.88918 D53 -0.58952 0.00012 0.01233 -0.11406 -0.10173 -0.69125 D54 1.03695 0.00139 -0.00314 0.01003 0.00688 1.04383 D55 -1.88124 0.00087 -0.00921 -0.03042 -0.03967 -1.92091 D56 -0.65048 0.00031 0.00828 0.03746 0.04669 -0.60379 D57 2.71452 -0.00022 0.00221 -0.00300 0.00014 2.71465 D58 2.95540 0.00004 0.00161 0.02441 0.02649 2.98189 D59 0.03721 -0.00049 -0.00446 -0.01604 -0.02006 0.01715 D60 -0.11339 0.00010 -0.00090 0.01420 0.01389 -0.09950 D61 -2.97131 -0.00054 -0.00428 -0.00492 -0.00910 -2.98041 D62 2.80608 0.00068 0.00530 0.05284 0.05905 2.86513 D63 -0.05184 0.00003 0.00192 0.03373 0.03605 -0.01579 D64 -1.25044 -0.00173 -0.00532 -0.01672 -0.02224 -1.27267 D65 0.65587 0.00033 -0.00618 -0.00470 -0.01104 0.64484 D66 -2.99783 -0.00035 -0.00287 -0.00627 -0.00950 -3.00733 D67 1.60900 -0.00116 -0.00193 0.00322 0.00149 1.61050 D68 -2.76788 0.00090 -0.00279 0.01523 0.01269 -2.75518 D69 -0.13839 0.00022 0.00053 0.01366 0.01423 -0.12416 Item Value Threshold Converged? Maximum Force 0.003929 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 0.298679 0.001800 NO RMS Displacement 0.058886 0.001200 NO Predicted change in Energy=-1.527773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465513 0.841847 0.446640 2 6 0 0.604947 0.079814 -0.473174 3 6 0 -0.731723 0.399056 -0.188894 4 6 0 -0.708059 1.366327 0.945039 5 8 0 0.614802 1.502778 1.357956 6 1 0 0.996487 -0.318901 -1.406256 7 1 0 -1.516491 0.499416 -0.922495 8 8 0 -1.613143 1.946092 1.482351 9 8 0 2.660166 0.939054 0.523392 10 6 0 -1.303299 -2.203700 -0.427865 11 6 0 0.170273 -2.700892 -0.350771 12 6 0 0.966843 -1.923827 0.679151 13 6 0 0.378012 -1.609989 1.899469 14 6 0 -0.981384 -1.328019 1.932625 15 6 0 -1.666519 -1.255879 0.705813 16 1 0 0.190041 -3.760417 -0.060391 17 1 0 0.650368 -2.653799 -1.333716 18 1 0 -1.494917 -1.718125 -1.384802 19 1 0 -1.979947 -3.064983 -0.380153 20 1 0 0.996974 -1.426251 2.773935 21 1 0 -1.443960 -0.935771 2.833700 22 1 0 -2.698023 -0.910552 0.722356 23 1 0 2.050708 -1.995440 0.629146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472184 0.000000 3 C 2.329768 1.403359 0.000000 4 C 2.290829 2.321729 1.490630 0.000000 5 O 1.411041 2.319043 2.328965 1.392508 0.000000 6 H 2.236189 1.087621 2.232519 3.357686 3.332426 7 H 3.299112 2.208722 1.078936 2.211963 3.278658 8 O 3.430770 3.496712 2.441983 1.201669 2.275025 9 O 1.201056 2.440361 3.507686 3.421299 2.279868 10 C 4.207902 2.976221 2.675471 3.870952 4.539411 11 C 3.855452 2.817135 3.232565 4.358079 4.559407 12 C 2.819873 2.339529 3.005730 3.701500 3.510887 13 C 3.050389 2.921706 3.103069 3.308919 3.168379 14 C 3.592183 3.207227 2.746992 2.882626 3.300222 15 C 3.778525 2.886805 2.100751 2.802114 3.638668 16 H 4.802577 3.884573 4.262321 5.301035 5.467481 17 H 4.006703 2.866223 3.541288 4.816582 4.952120 18 H 4.321086 2.910855 2.548552 3.944762 4.727351 19 H 5.274287 4.071864 3.687032 4.796909 5.533370 20 H 3.283306 3.600782 3.885678 3.748398 3.275708 21 H 4.162093 4.020553 3.380107 3.067287 3.516084 22 H 4.525700 3.649620 2.532150 3.032115 4.147644 23 H 2.902751 2.758988 3.760948 4.360282 3.851042 6 7 8 9 10 6 H 0.000000 7 H 2.686769 0.000000 8 O 4.503822 2.808113 0.000000 9 O 2.841447 4.441659 4.493873 0.000000 10 C 3.130293 2.756256 4.578832 5.146926 0.000000 11 C 2.733232 3.662514 5.304278 4.495879 1.557099 12 C 2.631651 3.821560 4.719928 3.329818 2.541133 13 C 3.602393 4.000277 4.096877 3.687741 2.931857 14 C 4.009790 3.431847 3.364769 4.515135 2.538180 15 C 3.525672 2.398949 3.295221 4.855019 1.521683 16 H 3.782293 4.669224 6.180272 5.341100 2.188257 17 H 2.361527 3.848006 5.849163 4.516274 2.199993 18 H 2.857514 2.265321 4.654141 5.288338 1.090059 19 H 4.177680 3.635088 5.358576 6.195107 1.096329 20 H 4.324375 4.867165 4.455737 3.664126 4.018358 21 H 4.930876 4.021695 3.187460 5.069156 3.502176 22 H 4.304700 2.467704 3.148804 5.671932 2.222723 23 H 2.839899 4.621343 5.448618 2.998980 3.522784 11 12 13 14 15 11 C 0.000000 12 C 1.516275 0.000000 13 C 2.509343 1.390824 0.000000 14 C 2.902583 2.392022 1.388727 0.000000 15 C 2.564806 2.716883 2.393808 1.407012 0.000000 16 H 1.098774 2.126830 2.915599 3.355727 3.210388 17 H 1.094939 2.164404 3.408401 3.884493 3.388484 18 H 2.192695 3.219080 3.782326 3.379530 2.147973 19 H 2.181025 3.332856 3.587987 3.059920 2.133170 20 H 3.474468 2.153279 1.086997 2.152057 3.376440 21 H 3.982744 3.380874 2.155677 1.086173 2.163309 22 H 3.547399 3.802609 3.367017 2.141467 1.087900 23 H 2.234711 1.087379 2.135463 3.367207 3.790857 16 17 18 19 20 16 H 0.000000 17 H 1.748674 0.000000 18 H 2.960423 2.341014 0.000000 19 H 2.301027 2.827882 1.748886 0.000000 20 H 3.759371 4.301139 4.856933 4.636353 0.000000 21 H 4.361690 4.970431 4.290738 3.892258 2.490442 22 H 4.132232 4.298613 2.557294 2.524427 4.257689 23 H 2.655689 2.499443 4.087095 4.290546 2.456512 21 22 23 21 H 0.000000 22 H 2.455826 0.000000 23 H 4.265637 4.871972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474788 1.177459 -0.232843 2 6 0 -0.351082 0.720077 -1.066758 3 6 0 -0.344983 -0.683264 -1.062944 4 6 0 -1.476672 -1.113025 -0.193138 5 8 0 -2.039598 0.031374 0.365918 6 1 0 0.093999 1.372638 -1.814411 7 1 0 -0.091135 -1.306160 -1.906547 8 8 0 -1.880353 -2.216920 0.056796 9 8 0 -1.903322 2.276446 -0.006744 10 6 0 2.312544 -0.574845 -0.773209 11 6 0 2.370174 0.927558 -0.368214 12 6 0 1.228995 1.298436 0.558743 13 6 0 0.863742 0.420152 1.573435 14 6 0 0.958038 -0.945744 1.341054 15 6 0 1.303680 -1.368242 0.044246 16 1 0 3.311541 1.134118 0.159486 17 1 0 2.379529 1.570884 -1.254180 18 1 0 2.084101 -0.677847 -1.834074 19 1 0 3.299851 -1.028392 -0.626734 20 1 0 0.359983 0.790992 2.462405 21 1 0 0.544207 -1.657984 2.049030 22 1 0 1.252740 -2.433456 -0.170814 23 1 0 1.013484 2.356638 0.685853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2148031 0.8744845 0.6658283 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.9997914483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274985880. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681344299 A.U. after 13 cycles Convg = 0.5824D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002470819 -0.001729184 0.000578996 2 6 0.005001890 -0.005599240 0.002507999 3 6 -0.001729144 0.000730156 0.006442655 4 6 0.002034075 0.002250961 -0.001720923 5 8 -0.000915315 0.000838221 0.000059662 6 1 -0.001066493 0.003016670 0.003751622 7 1 -0.002362262 -0.000931137 -0.002532663 8 8 0.000621165 0.000560982 0.000178034 9 8 0.000832135 0.001264424 -0.000508958 10 6 -0.000114584 -0.006334470 0.003071849 11 6 -0.001755050 0.001987879 0.001118724 12 6 0.002207333 0.000966704 -0.007566301 13 6 0.003498525 -0.002794151 0.004115731 14 6 -0.004429733 -0.000417364 -0.001779647 15 6 0.003006710 0.005072362 -0.004452139 16 1 -0.000185735 0.000393499 0.001253878 17 1 0.000041531 -0.000010000 0.000543801 18 1 -0.001976614 -0.000266445 -0.003127788 19 1 -0.000348618 -0.000657493 0.000061205 20 1 -0.000033477 0.000842370 -0.000362811 21 1 0.000216130 0.000219483 0.000021573 22 1 -0.000017025 0.000108725 -0.000453698 23 1 -0.000054626 0.000487049 -0.001200803 ------------------------------------------------------------------- Cartesian Forces: Max 0.007566301 RMS 0.002484614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005368440 RMS 0.001458081 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -4.39D-04 DEPred=-1.53D-03 R= 2.87D-01 Trust test= 2.87D-01 RLast= 6.44D-01 DXMaxT set to 2.71D+00 ITU= 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00802 0.00941 0.01096 0.01262 Eigenvalues --- 0.01329 0.01382 0.01583 0.01776 0.02158 Eigenvalues --- 0.02301 0.02708 0.03256 0.03634 0.03842 Eigenvalues --- 0.04549 0.04869 0.05240 0.05463 0.05888 Eigenvalues --- 0.06450 0.06694 0.07205 0.07604 0.07759 Eigenvalues --- 0.08801 0.09850 0.10938 0.11579 0.11766 Eigenvalues --- 0.12818 0.13661 0.15280 0.16149 0.17756 Eigenvalues --- 0.19206 0.21442 0.21787 0.23377 0.23903 Eigenvalues --- 0.24248 0.27357 0.28512 0.28926 0.31185 Eigenvalues --- 0.32370 0.32548 0.33301 0.33591 0.33952 Eigenvalues --- 0.35477 0.35795 0.35857 0.35906 0.38282 Eigenvalues --- 0.39890 0.50849 0.52564 0.54388 0.93423 Eigenvalues --- 0.946601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.31793284D-03 EMin= 2.26454151D-03 Quartic linear search produced a step of -0.37424. Iteration 1 RMS(Cart)= 0.04474338 RMS(Int)= 0.00082749 Iteration 2 RMS(Cart)= 0.00108334 RMS(Int)= 0.00022568 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00022568 Iteration 1 RMS(Cart)= 0.00002004 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00001423 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00001515 Iteration 5 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001566 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78203 -0.00078 -0.00123 0.00461 0.00348 2.78550 R2 2.66648 -0.00008 0.00073 -0.00856 -0.00795 2.65854 R3 2.26967 0.00090 0.00044 0.00017 0.00061 2.27028 R4 2.65196 0.00213 0.00364 -0.01720 -0.01330 2.63866 R5 2.05531 -0.00084 -0.00174 -0.01354 -0.01532 2.03999 R6 4.42107 -0.00045 0.00000 0.00000 0.00000 4.42107 R7 2.81688 0.00105 0.00083 -0.00198 -0.00114 2.81574 R8 2.03889 0.00537 0.00620 -0.00032 0.00599 2.04488 R9 3.96984 -0.00015 0.00000 0.00000 0.00000 3.96984 R10 2.63146 -0.00097 -0.00253 0.00639 0.00367 2.63513 R11 2.27083 -0.00012 0.00001 -0.00002 -0.00001 2.27081 R12 4.97310 -0.00417 -0.02256 -0.01236 -0.03475 4.93835 R13 4.53336 -0.00149 -0.01996 -0.00552 -0.02575 4.50761 R14 2.94249 -0.00059 -0.00588 0.00341 -0.00242 2.94008 R15 2.87556 0.00165 0.00063 0.01224 0.01279 2.88836 R16 2.05991 0.00299 0.00463 -0.00330 0.00133 2.06124 R17 2.07176 0.00073 -0.00021 0.00201 0.00180 2.07357 R18 2.86535 -0.00013 0.00311 -0.01876 -0.01556 2.84978 R19 2.07638 -0.00005 -0.00048 0.00216 0.00168 2.07807 R20 2.06913 -0.00047 -0.00007 -0.00197 -0.00204 2.06709 R21 2.62828 0.00177 0.00272 0.00598 0.00884 2.63711 R22 2.05485 -0.00004 -0.00049 0.00038 -0.00011 2.05474 R23 2.62431 0.00422 0.00757 0.00483 0.01227 2.63659 R24 2.05413 -0.00018 -0.00010 0.00007 -0.00003 2.05409 R25 2.65887 0.00012 0.00007 0.01074 0.01056 2.66942 R26 2.05257 0.00000 0.00032 0.00008 0.00039 2.05296 R27 2.05583 0.00005 -0.00026 0.00076 0.00050 2.05633 A1 1.86874 0.00055 0.00183 -0.00004 0.00198 1.87071 A2 2.29596 0.00007 -0.00009 -0.00606 -0.00621 2.28974 A3 2.11823 -0.00058 -0.00165 0.00602 0.00430 2.12253 A4 1.88857 0.00004 -0.00206 0.00341 0.00105 1.88962 A5 2.11220 0.00110 0.00789 -0.01600 -0.00884 2.10336 A6 2.21439 -0.00179 -0.00810 -0.00531 -0.01386 2.20053 A7 1.86146 -0.00122 -0.00010 -0.00055 -0.00075 1.86071 A8 2.18489 0.00038 -0.00330 -0.02050 -0.02369 2.16120 A9 2.05829 0.00012 0.00067 0.00208 0.00199 2.06028 A10 1.87993 0.00071 0.00058 0.00027 0.00086 1.88080 A11 2.26693 0.00051 -0.00041 0.00336 0.00292 2.26985 A12 2.13608 -0.00123 -0.00012 -0.00349 -0.00363 2.13245 A13 1.91275 -0.00008 -0.00049 -0.00490 -0.00553 1.90723 A14 1.09244 0.00161 0.00997 0.00513 0.01513 1.10757 A15 1.06548 0.00068 0.00876 0.00241 0.01135 1.07683 A16 1.96914 -0.00117 -0.00177 -0.01630 -0.01747 1.95167 A17 1.93057 -0.00037 -0.01184 0.05799 0.04608 1.97664 A18 1.90825 0.00123 0.00561 -0.02138 -0.01641 1.89184 A19 1.91198 0.00070 0.00373 -0.01853 -0.01486 1.89712 A20 1.88556 0.00041 0.00727 -0.01469 -0.00791 1.87765 A21 1.85424 -0.00075 -0.00281 0.01288 0.01014 1.86438 A22 1.94675 0.00356 -0.00096 0.02525 0.02502 1.97177 A23 1.91560 -0.00006 0.00216 -0.02543 -0.02321 1.89239 A24 1.93560 -0.00181 -0.00399 0.01911 0.01455 1.95015 A25 1.88096 -0.00211 -0.00565 -0.01329 -0.01917 1.86179 A26 1.93626 -0.00065 0.00533 -0.00762 -0.00301 1.93325 A27 1.84505 0.00090 0.00330 -0.00105 0.00242 1.84747 A28 1.34919 0.00430 0.01909 0.00869 0.02774 1.37693 A29 2.16813 -0.00273 0.00198 -0.00690 -0.00506 2.16308 A30 1.56329 -0.00062 -0.01218 -0.00152 -0.01355 1.54974 A31 2.08197 -0.00261 -0.01640 -0.00647 -0.02249 2.05947 A32 2.04728 0.00072 0.00327 -0.00690 -0.00391 2.04337 A33 2.06827 0.00158 0.00961 0.01172 0.02120 2.08947 A34 2.07281 -0.00146 -0.00372 -0.00834 -0.01200 2.06081 A35 2.09777 0.00065 0.00234 0.00499 0.00722 2.10499 A36 2.09887 0.00070 -0.00169 0.00059 -0.00124 2.09763 A37 2.05584 0.00191 0.00131 0.00721 0.00826 2.06410 A38 2.10600 -0.00108 -0.00273 -0.00257 -0.00513 2.10086 A39 2.09145 -0.00072 -0.00067 -0.00389 -0.00440 2.08705 A40 1.50589 0.00446 -0.00470 0.02660 0.02198 1.52787 A41 2.21291 -0.00190 0.00762 0.00550 0.01331 2.22622 A42 1.40743 -0.00068 -0.00216 0.00516 0.00298 1.41041 A43 2.09605 -0.00186 -0.00362 -0.01792 -0.02169 2.07436 A44 2.02124 -0.00013 0.00014 -0.00358 -0.00391 2.01733 A45 2.05411 0.00106 0.00317 0.00266 0.00555 2.05966 D1 0.10211 -0.00064 0.00021 -0.00895 -0.00868 0.09343 D2 2.88092 -0.00274 -0.00764 -0.05507 -0.06262 2.81830 D3 -3.06440 0.00141 0.00765 -0.01305 -0.00543 -3.06983 D4 -0.28559 -0.00069 -0.00021 -0.05918 -0.05937 -0.34497 D5 -0.15540 0.00017 -0.00132 -0.00555 -0.00692 -0.16232 D6 3.00803 -0.00164 -0.00784 -0.00175 -0.00960 2.99843 D7 -0.01385 0.00079 0.00074 0.01987 0.02055 0.00670 D8 2.49960 -0.00038 -0.00296 -0.00737 -0.01041 2.48918 D9 -2.76545 0.00224 0.00460 0.07214 0.07668 -2.68877 D10 -0.25200 0.00107 0.00090 0.04490 0.04572 -0.20629 D11 1.65551 0.00253 0.01832 0.03129 0.04897 1.70448 D12 -1.92109 0.00059 0.01128 -0.02281 -0.01166 -1.93275 D13 -0.08063 -0.00070 -0.00152 -0.02363 -0.02515 -0.10578 D14 3.08468 -0.00065 -0.00423 -0.03013 -0.03446 3.05022 D15 -2.64750 0.00021 0.00355 0.01073 0.01448 -2.63302 D16 0.51781 0.00025 0.00083 0.00422 0.00517 0.52298 D17 2.01844 -0.00170 -0.01132 -0.02934 -0.04053 1.97791 D18 -1.81404 -0.00338 -0.01587 -0.06139 -0.07704 -1.89109 D19 0.14751 0.00031 0.00159 0.01807 0.01965 0.16716 D20 -3.01563 0.00029 0.00406 0.02409 0.02817 -2.98746 D21 2.15867 -0.00103 0.00552 -0.01021 -0.00446 2.15421 D22 0.11750 -0.00041 0.01255 -0.00735 0.00526 0.12276 D23 -2.06231 -0.00068 0.00922 -0.01807 -0.00872 -2.07103 D24 -1.85354 -0.00187 -0.00647 -0.04606 -0.05312 -1.90665 D25 0.33458 -0.00131 -0.01205 -0.04420 -0.05636 0.27823 D26 2.38885 -0.00088 -0.00803 -0.03579 -0.04407 2.34478 D27 -0.18765 0.00086 -0.04564 0.06055 0.01538 -0.17227 D28 1.89572 0.00045 -0.05189 0.04332 -0.00824 1.88748 D29 -2.35528 0.00044 -0.04892 0.03794 -0.01095 -2.36623 D30 1.96091 0.00065 -0.05069 0.06794 0.01747 1.97838 D31 -2.23890 0.00024 -0.05693 0.05071 -0.00615 -2.24505 D32 -0.20671 0.00023 -0.05396 0.04533 -0.00886 -0.21557 D33 -2.28624 0.00026 -0.05768 0.10456 0.04700 -2.23924 D34 -0.20287 -0.00015 -0.06393 0.08733 0.02338 -0.17949 D35 1.82932 -0.00016 -0.06096 0.08195 0.02067 1.84999 D36 1.82715 -0.00219 0.02801 -0.05195 -0.02388 1.80328 D37 -0.45914 -0.00225 0.02346 -0.07015 -0.04643 -0.50557 D38 -3.09934 -0.00066 0.02314 -0.03200 -0.00887 -3.10821 D39 -0.33172 -0.00140 0.04179 -0.10176 -0.06004 -0.39176 D40 -2.61801 -0.00146 0.03724 -0.11997 -0.08260 -2.70061 D41 1.02497 0.00013 0.03692 -0.08181 -0.04503 0.97994 D42 -2.34447 -0.00111 0.03905 -0.09921 -0.06004 -2.40452 D43 1.65242 -0.00117 0.03450 -0.11741 -0.08260 1.56982 D44 -0.98778 0.00042 0.03418 -0.07925 -0.04503 -1.03282 D45 -1.41299 0.00199 0.03559 -0.01736 0.01820 -1.39479 D46 0.72192 0.00086 0.04570 -0.02133 0.02445 0.74638 D47 -2.85851 0.00055 0.04005 -0.02237 0.01770 -2.84080 D48 2.76641 0.00127 0.03712 0.00734 0.04443 2.81084 D49 -1.38187 0.00014 0.04723 0.00336 0.05069 -1.33118 D50 1.32089 -0.00016 0.04158 0.00232 0.04394 1.36483 D51 0.75427 0.00176 0.03361 0.02032 0.05396 0.80823 D52 2.88918 0.00063 0.04373 0.01634 0.06021 2.94939 D53 -0.69125 0.00032 0.03807 0.01530 0.05346 -0.63779 D54 1.04383 0.00121 -0.00258 -0.00963 -0.01214 1.03169 D55 -1.92091 0.00187 0.01485 0.00793 0.02288 -1.89803 D56 -0.60379 -0.00106 -0.01747 -0.01248 -0.03023 -0.63402 D57 2.71465 -0.00040 -0.00005 0.00508 0.00480 2.71945 D58 2.98189 -0.00051 -0.00991 -0.00670 -0.01664 2.96525 D59 0.01715 0.00014 0.00751 0.01086 0.01839 0.03553 D60 -0.09950 0.00079 -0.00520 0.00942 0.00410 -0.09540 D61 -2.98041 0.00046 0.00341 0.00673 0.01011 -2.97030 D62 2.86513 0.00013 -0.02210 -0.00769 -0.02988 2.83524 D63 -0.01579 -0.00020 -0.01349 -0.01039 -0.02387 -0.03966 D64 -1.27267 -0.00179 0.00832 0.00773 0.01610 -1.25657 D65 0.64484 0.00149 0.00413 0.03534 0.03954 0.68438 D66 -3.00733 -0.00048 0.00356 -0.00540 -0.00182 -3.00915 D67 1.61050 -0.00152 -0.00056 0.01058 0.01000 1.62050 D68 -2.75518 0.00175 -0.00475 0.03819 0.03344 -2.72174 D69 -0.12416 -0.00022 -0.00532 -0.00255 -0.00792 -0.13208 Item Value Threshold Converged? Maximum Force 0.005329 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.237620 0.001800 NO RMS Displacement 0.044565 0.001200 NO Predicted change in Energy=-1.589727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465695 0.888406 0.471364 2 6 0 0.604944 0.095296 -0.424645 3 6 0 -0.725792 0.420089 -0.153787 4 6 0 -0.702510 1.444784 0.927710 5 8 0 0.618448 1.586039 1.351517 6 1 0 0.989120 -0.284418 -1.359299 7 1 0 -1.493167 0.498666 -0.912675 8 8 0 -1.602560 2.071835 1.418328 9 8 0 2.661411 0.980378 0.542925 10 6 0 -1.313367 -2.232284 -0.440833 11 6 0 0.163970 -2.712676 -0.355519 12 6 0 0.974850 -1.945265 0.658257 13 6 0 0.386383 -1.666610 1.892549 14 6 0 -0.977744 -1.374865 1.918725 15 6 0 -1.661407 -1.262053 0.687744 16 1 0 0.169523 -3.764084 -0.033382 17 1 0 0.652034 -2.697490 -1.334340 18 1 0 -1.559047 -1.762448 -1.394067 19 1 0 -1.968253 -3.106895 -0.339782 20 1 0 1.001185 -1.484377 2.770236 21 1 0 -1.441699 -0.998853 2.826241 22 1 0 -2.691582 -0.912019 0.705543 23 1 0 2.057232 -2.013317 0.580246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474024 0.000000 3 C 2.326531 1.396321 0.000000 4 C 2.284495 2.315041 1.490026 0.000000 5 O 1.406836 2.318889 2.330742 1.394451 0.000000 6 H 2.225751 1.079515 2.211450 3.328988 3.314292 7 H 3.289730 2.191563 1.082104 2.215241 3.281442 8 O 3.422197 3.489460 2.443058 1.201662 2.274497 9 O 1.201381 2.438978 3.503209 3.417557 2.279111 10 C 4.277148 3.016258 2.731799 3.970754 4.639399 11 C 3.917399 2.843228 3.262911 4.436433 4.647523 12 C 2.881935 2.339529 3.024318 3.791908 3.616316 13 C 3.116535 2.919156 3.127097 3.434730 3.305495 14 C 3.631480 3.187108 2.753297 3.001381 3.411233 15 C 3.801324 2.866383 2.100751 2.881672 3.708094 16 H 4.855976 3.903524 4.280583 5.368095 5.544664 17 H 4.096494 2.937587 3.607133 4.910202 5.056043 18 H 4.433500 3.012284 2.645010 4.051005 4.846863 19 H 5.330327 4.108841 3.744052 4.891464 5.619177 20 H 3.336268 3.586034 3.893502 3.857132 3.403926 21 H 4.190481 3.994267 3.377349 3.181538 3.619487 22 H 4.536443 3.627546 2.525330 3.091971 4.196888 23 H 2.963405 2.750491 3.769018 4.437947 3.952256 6 7 8 9 10 6 H 0.000000 7 H 2.640917 0.000000 8 O 4.470341 2.814321 0.000000 9 O 2.831028 4.428468 4.487656 0.000000 10 C 3.152651 2.777238 4.697399 5.204597 0.000000 11 C 2.754066 3.656397 5.399880 4.547863 1.555821 12 C 2.613264 3.812050 4.832995 3.378931 2.554665 13 C 3.584447 4.011285 4.261074 3.742162 2.941736 14 C 3.975307 3.434036 3.538437 4.547906 2.532849 15 C 3.488760 2.385325 3.413506 4.871983 1.528452 16 H 3.812856 4.659263 6.269425 5.389950 2.170573 17 H 2.436630 3.872350 5.950364 4.592214 2.208522 18 H 2.946004 2.312728 4.755332 5.393264 1.090761 19 H 4.213294 3.681573 5.481234 6.238490 1.097284 20 H 4.300361 4.870121 4.610183 3.713796 4.028335 21 H 4.892652 4.027990 3.381895 5.095723 3.494510 22 H 4.266734 2.458629 3.255367 5.679977 2.226377 23 H 2.809233 4.598283 5.548417 3.054281 3.528666 11 12 13 14 15 11 C 0.000000 12 C 1.508041 0.000000 13 C 2.489484 1.395499 0.000000 14 C 2.874966 2.393064 1.395222 0.000000 15 C 2.554350 2.723508 2.410117 1.412598 0.000000 16 H 1.099665 2.105949 2.855808 3.291703 3.183156 17 H 1.093859 2.154181 3.397955 3.871426 3.391358 18 H 2.224928 3.265898 3.820436 3.385664 2.143551 19 H 2.168417 3.317728 3.549935 3.013617 2.133871 20 H 3.461213 2.161844 1.086980 2.157134 3.387565 21 H 3.954613 3.381650 2.158602 1.086382 2.165806 22 H 3.538699 3.809534 3.384119 2.150180 1.088164 23 H 2.224680 1.087322 2.152692 3.377903 3.795290 16 17 18 19 20 16 H 0.000000 17 H 1.750124 0.000000 18 H 2.974217 2.401406 0.000000 19 H 2.257402 2.832430 1.756845 0.000000 20 H 3.707965 4.294310 4.896278 4.595905 0.000000 21 H 4.291851 4.957774 4.290437 3.839897 2.491295 22 H 4.106848 4.304508 2.532632 2.536413 4.269319 23 H 2.646729 2.471500 4.127751 4.271639 2.488186 21 22 23 21 H 0.000000 22 H 2.463151 0.000000 23 H 4.279737 4.876453 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481543 1.191954 -0.227722 2 6 0 -0.355645 0.685412 -1.033026 3 6 0 -0.386752 -0.710167 -0.999807 4 6 0 -1.560799 -1.090298 -0.164769 5 8 0 -2.094616 0.078926 0.376016 6 1 0 0.077685 1.293289 -1.812810 7 1 0 -0.138869 -1.338535 -1.845181 8 8 0 -2.024600 -2.173764 0.069712 9 8 0 -1.875225 2.310223 -0.033286 10 6 0 2.336248 -0.653105 -0.788283 11 6 0 2.416557 0.857681 -0.425437 12 6 0 1.306512 1.302144 0.493497 13 6 0 0.966507 0.469593 1.560583 14 6 0 1.018462 -0.910077 1.359443 15 6 0 1.296859 -1.386475 0.059068 16 1 0 3.360190 1.036860 0.110021 17 1 0 2.455851 1.487359 -1.319018 18 1 0 2.117686 -0.831915 -1.841857 19 1 0 3.312586 -1.110537 -0.584444 20 1 0 0.486420 0.874889 2.447587 21 1 0 0.613042 -1.589356 2.104050 22 1 0 1.212815 -2.456143 -0.122172 23 1 0 1.119665 2.371034 0.563012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240195 0.8406230 0.6446877 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7070620230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682116299 A.U. after 13 cycles Convg = 0.4959D-08 -V/T = 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110706 -0.004120620 -0.000198456 2 6 0.011050833 -0.005533367 0.003653572 3 6 -0.009249770 -0.003133211 0.001414708 4 6 -0.000145609 0.000141790 0.002410627 5 8 -0.001917654 0.000901741 -0.000223891 6 1 0.001471616 -0.000068986 -0.001008434 7 1 -0.001710631 0.000115071 -0.000639808 8 8 0.000854747 -0.000594878 -0.000271207 9 8 0.000706024 0.001456480 0.000055840 10 6 -0.001491469 0.000930906 0.009179283 11 6 -0.001295938 -0.002510955 -0.003640984 12 6 -0.000578485 0.005843509 -0.002534162 13 6 -0.000881863 0.001866649 0.000226051 14 6 -0.000991907 0.000896466 -0.002094327 15 6 0.004776963 0.002064779 -0.000310232 16 1 0.000665230 0.000365551 -0.000608609 17 1 -0.000622965 0.000464942 -0.000941480 18 1 0.001408669 -0.001395684 -0.004358410 19 1 -0.001105940 0.001346262 -0.001097083 20 1 -0.000176550 -0.000087683 -0.000031507 21 1 0.000388515 0.000410175 0.000305156 22 1 0.000177170 -0.000078284 0.000372278 23 1 -0.000220280 0.000719349 0.000341074 ------------------------------------------------------------------- Cartesian Forces: Max 0.011050833 RMS 0.002746546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008156020 RMS 0.001435569 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -7.72D-04 DEPred=-1.59D-03 R= 4.86D-01 Trust test= 4.86D-01 RLast= 3.26D-01 DXMaxT set to 2.71D+00 ITU= 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00905 0.00948 0.01152 0.01290 Eigenvalues --- 0.01370 0.01392 0.01582 0.02057 0.02195 Eigenvalues --- 0.02339 0.02607 0.03273 0.03760 0.03824 Eigenvalues --- 0.04569 0.04785 0.05327 0.05453 0.05780 Eigenvalues --- 0.06439 0.06740 0.07117 0.07563 0.07873 Eigenvalues --- 0.08764 0.10374 0.10947 0.11573 0.11755 Eigenvalues --- 0.12648 0.13497 0.15121 0.16392 0.17813 Eigenvalues --- 0.19162 0.21429 0.21828 0.22922 0.23986 Eigenvalues --- 0.24438 0.26981 0.28512 0.28918 0.30046 Eigenvalues --- 0.32343 0.32536 0.33351 0.33618 0.34131 Eigenvalues --- 0.35461 0.35762 0.35854 0.35908 0.37689 Eigenvalues --- 0.39339 0.50873 0.52399 0.54219 0.93406 Eigenvalues --- 0.946701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10186495D-03 EMin= 2.25221650D-03 Quartic linear search produced a step of -0.32176. Iteration 1 RMS(Cart)= 0.02385018 RMS(Int)= 0.00039387 Iteration 2 RMS(Cart)= 0.00045258 RMS(Int)= 0.00010054 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010054 Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78550 -0.00138 -0.00112 -0.00497 -0.00610 2.77940 R2 2.65854 0.00156 0.00256 0.00419 0.00679 2.66533 R3 2.27028 0.00082 -0.00020 0.00150 0.00131 2.27159 R4 2.63866 0.00816 0.00428 0.02200 0.02627 2.66493 R5 2.03999 0.00126 0.00493 -0.00114 0.00381 2.04380 R6 4.42107 -0.00637 0.00000 0.00000 0.00000 4.42107 R7 2.81574 0.00047 0.00037 0.00525 0.00560 2.82134 R8 2.04488 0.00088 -0.00193 0.01200 0.01011 2.05499 R9 3.96984 -0.00531 0.00000 0.00000 -0.00001 3.96984 R10 2.63513 -0.00105 -0.00118 -0.00859 -0.00973 2.62540 R11 2.27081 -0.00106 0.00000 0.00030 0.00030 2.27111 R12 4.93835 -0.00085 0.01118 -0.01946 -0.00821 4.93014 R13 4.50761 -0.00008 0.00828 0.01131 0.01967 4.52728 R14 2.94008 0.00043 0.00078 -0.00302 -0.00223 2.93785 R15 2.88836 -0.00133 -0.00412 -0.00451 -0.00863 2.87972 R16 2.06124 0.00290 -0.00043 0.01982 0.01939 2.08063 R17 2.07357 -0.00052 -0.00058 0.00010 -0.00048 2.07309 R18 2.84978 0.00350 0.00501 0.00351 0.00856 2.85834 R19 2.07807 -0.00052 -0.00054 -0.00150 -0.00204 2.07602 R20 2.06709 0.00057 0.00066 0.00036 0.00101 2.06811 R21 2.63711 0.00087 -0.00284 0.00366 0.00072 2.63783 R22 2.05474 -0.00029 0.00003 0.00010 0.00014 2.05488 R23 2.63659 -0.00099 -0.00395 0.00280 -0.00123 2.63536 R24 2.05409 -0.00014 0.00001 -0.00110 -0.00109 2.05300 R25 2.66942 -0.00281 -0.00340 -0.00634 -0.00971 2.65972 R26 2.05296 0.00023 -0.00013 0.00051 0.00039 2.05335 R27 2.05633 -0.00018 -0.00016 -0.00013 -0.00029 2.05604 A1 1.87071 0.00015 -0.00064 0.00444 0.00373 1.87445 A2 2.28974 0.00098 0.00200 0.00144 0.00338 2.29312 A3 2.12253 -0.00111 -0.00138 -0.00547 -0.00692 2.11562 A4 1.88962 -0.00085 -0.00034 -0.00444 -0.00469 1.88493 A5 2.10336 0.00230 0.00284 0.00371 0.00680 2.11016 A6 2.20053 -0.00137 0.00446 -0.00313 0.00148 2.20201 A7 1.86071 -0.00100 0.00024 -0.00475 -0.00447 1.85624 A8 2.16120 0.00047 0.00762 0.00724 0.01498 2.17617 A9 2.06028 0.00098 -0.00064 -0.00917 -0.00968 2.05060 A10 1.88080 0.00015 -0.00028 0.00337 0.00307 1.88387 A11 2.26985 0.00006 -0.00094 -0.00228 -0.00321 2.26665 A12 2.13245 -0.00021 0.00117 -0.00108 0.00010 2.13255 A13 1.90723 0.00163 0.00178 0.00073 0.00259 1.90982 A14 1.10757 -0.00272 -0.00487 0.00867 0.00373 1.11130 A15 1.07683 -0.00255 -0.00365 -0.00479 -0.00842 1.06841 A16 1.95167 0.00118 0.00562 0.00621 0.01166 1.96333 A17 1.97664 -0.00282 -0.01483 -0.02639 -0.04131 1.93533 A18 1.89184 0.00087 0.00528 0.01740 0.02266 1.91450 A19 1.89712 0.00217 0.00478 0.01347 0.01841 1.91553 A20 1.87765 -0.00098 0.00254 0.00716 0.00930 1.88695 A21 1.86438 -0.00045 -0.00326 -0.01741 -0.02062 1.84376 A22 1.97177 -0.00159 -0.00805 -0.00534 -0.01342 1.95835 A23 1.89239 0.00031 0.00747 0.01347 0.02093 1.91332 A24 1.95015 0.00027 -0.00468 -0.00465 -0.00935 1.94080 A25 1.86179 0.00006 0.00617 -0.00580 0.00049 1.86228 A26 1.93325 0.00126 0.00097 0.00067 0.00156 1.93481 A27 1.84747 -0.00027 -0.00078 0.00256 0.00180 1.84926 A28 1.37693 0.00253 -0.00893 0.02375 0.01465 1.39158 A29 2.16308 -0.00073 0.00163 0.00448 0.00574 2.16882 A30 1.54974 -0.00126 0.00436 -0.02249 -0.01806 1.53169 A31 2.05947 -0.00110 0.00724 0.00256 0.00980 2.06928 A32 2.04337 0.00107 0.00126 -0.00604 -0.00476 2.03861 A33 2.08947 0.00004 -0.00682 0.00086 -0.00596 2.08351 A34 2.06081 0.00087 0.00386 -0.00678 -0.00291 2.05790 A35 2.10499 -0.00040 -0.00232 0.00239 0.00015 2.10514 A36 2.09763 -0.00043 0.00040 0.00259 0.00307 2.10070 A37 2.06410 0.00007 -0.00266 0.00244 -0.00013 2.06397 A38 2.10086 -0.00046 0.00165 -0.00475 -0.00313 2.09773 A39 2.08705 0.00044 0.00142 0.00301 0.00438 2.09143 A40 1.52787 0.00067 -0.00707 0.00816 0.00083 1.52870 A41 2.22622 -0.00045 -0.00428 0.00622 0.00198 2.22820 A42 1.41041 -0.00042 -0.00096 0.00222 0.00139 1.41180 A43 2.07436 0.00044 0.00698 -0.00862 -0.00149 2.07286 A44 2.01733 -0.00025 0.00126 -0.00252 -0.00112 2.01621 A45 2.05966 -0.00017 -0.00178 0.00195 0.00017 2.05983 D1 0.09343 -0.00036 0.00279 -0.00214 0.00066 0.09409 D2 2.81830 -0.00066 0.02015 -0.01158 0.00863 2.82693 D3 -3.06983 0.00073 0.00175 0.02023 0.02201 -3.04783 D4 -0.34497 0.00043 0.01910 0.01079 0.02997 -0.31499 D5 -0.16232 0.00027 0.00223 -0.00219 0.00004 -0.16227 D6 2.99843 -0.00072 0.00309 -0.02204 -0.01882 2.97961 D7 0.00670 -0.00001 -0.00661 0.00449 -0.00213 0.00457 D8 2.48918 0.00093 0.00335 -0.00935 -0.00605 2.48313 D9 -2.68877 -0.00081 -0.02467 0.01256 -0.01212 -2.70089 D10 -0.20629 0.00012 -0.01471 -0.00128 -0.01604 -0.22233 D11 1.70448 0.00002 -0.01576 0.03417 0.01854 1.72302 D12 -1.93275 0.00005 0.00375 0.02308 0.02688 -1.90587 D13 -0.10578 0.00028 0.00809 -0.00584 0.00228 -0.10350 D14 3.05022 0.00031 0.01109 -0.00633 0.00482 3.05504 D15 -2.63302 -0.00042 -0.00466 -0.00011 -0.00490 -2.63792 D16 0.52298 -0.00039 -0.00166 -0.00060 -0.00236 0.52062 D17 1.97791 0.00256 0.01304 0.01629 0.02912 2.00703 D18 -1.89109 0.00290 0.02479 0.00347 0.02799 -1.86310 D19 0.16716 -0.00030 -0.00632 0.00472 -0.00161 0.16555 D20 -2.98746 -0.00033 -0.00906 0.00515 -0.00395 -2.99141 D21 2.15421 -0.00100 0.00144 -0.01449 -0.01305 2.14117 D22 0.12276 -0.00124 -0.00169 -0.03362 -0.03545 0.08731 D23 -2.07103 0.00006 0.00280 -0.01848 -0.01575 -2.08678 D24 -1.90665 -0.00082 0.01709 -0.02038 -0.00309 -1.90975 D25 0.27823 0.00017 0.01813 -0.02156 -0.00339 0.27484 D26 2.34478 -0.00048 0.01418 -0.01587 -0.00161 2.34317 D27 -0.17227 0.00015 -0.00495 0.04018 0.03518 -0.13710 D28 1.88748 -0.00053 0.00265 0.03861 0.04130 1.92878 D29 -2.36623 -0.00052 0.00352 0.04729 0.05087 -2.31536 D30 1.97838 0.00180 -0.00562 0.04282 0.03706 2.01544 D31 -2.24505 0.00113 0.00198 0.04125 0.04319 -2.20187 D32 -0.21557 0.00114 0.00285 0.04993 0.05275 -0.16282 D33 -2.23924 0.00010 -0.01512 0.01663 0.00128 -2.23796 D34 -0.17949 -0.00058 -0.00752 0.01506 0.00741 -0.17208 D35 1.84999 -0.00056 -0.00665 0.02374 0.01697 1.86697 D36 1.80328 -0.00029 0.00768 -0.02996 -0.02253 1.78075 D37 -0.50557 -0.00041 0.01494 -0.03951 -0.02488 -0.53045 D38 -3.10821 -0.00039 0.00285 -0.02306 -0.02041 -3.12861 D39 -0.39176 0.00091 0.01932 -0.01028 0.00896 -0.38280 D40 -2.70061 0.00079 0.02658 -0.01984 0.00661 -2.69400 D41 0.97994 0.00081 0.01449 -0.00339 0.01108 0.99102 D42 -2.40452 0.00084 0.01932 -0.00050 0.01876 -2.38576 D43 1.56982 0.00072 0.02658 -0.01006 0.01641 1.58622 D44 -1.03282 0.00074 0.01449 0.00640 0.02087 -1.01194 D45 -1.39479 -0.00110 -0.00586 -0.03156 -0.03734 -1.43213 D46 0.74638 -0.00076 -0.00787 -0.01417 -0.02194 0.72444 D47 -2.84080 -0.00074 -0.00570 -0.02003 -0.02566 -2.86646 D48 2.81084 -0.00061 -0.01430 -0.04127 -0.05560 2.75525 D49 -1.33118 -0.00027 -0.01631 -0.02388 -0.04019 -1.37137 D50 1.36483 -0.00025 -0.01414 -0.02973 -0.04391 1.32092 D51 0.80823 -0.00096 -0.01736 -0.04141 -0.05879 0.74944 D52 2.94939 -0.00062 -0.01937 -0.02403 -0.04339 2.90600 D53 -0.63779 -0.00059 -0.01720 -0.02988 -0.04711 -0.68490 D54 1.03169 0.00193 0.00391 0.01813 0.02204 1.05373 D55 -1.89803 0.00179 -0.00736 0.02735 0.01999 -1.87803 D56 -0.63402 -0.00024 0.00973 -0.01837 -0.00862 -0.64265 D57 2.71945 -0.00039 -0.00154 -0.00915 -0.01068 2.70877 D58 2.96525 -0.00053 0.00535 -0.01057 -0.00526 2.95999 D59 0.03553 -0.00067 -0.00592 -0.00135 -0.00731 0.02822 D60 -0.09540 0.00048 -0.00132 0.01735 0.01609 -0.07930 D61 -2.97030 0.00022 -0.00325 0.01394 0.01071 -2.95959 D62 2.83524 0.00062 0.00961 0.00815 0.01777 2.85302 D63 -0.03966 0.00036 0.00768 0.00474 0.01239 -0.02727 D64 -1.25657 -0.00089 -0.00518 0.00092 -0.00423 -1.26080 D65 0.68438 0.00020 -0.01272 0.01010 -0.00274 0.68164 D66 -3.00915 0.00017 0.00059 -0.00822 -0.00773 -3.01688 D67 1.62050 -0.00078 -0.00322 0.00309 -0.00004 1.62046 D68 -2.72174 0.00032 -0.01076 0.01227 0.00145 -2.72029 D69 -0.13208 0.00028 0.00255 -0.00605 -0.00354 -0.13562 Item Value Threshold Converged? Maximum Force 0.007561 0.000450 NO RMS Force 0.001188 0.000300 NO Maximum Displacement 0.099025 0.001800 NO RMS Displacement 0.023859 0.001200 NO Predicted change in Energy=-7.786483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468019 0.898417 0.488559 2 6 0 0.637718 0.096893 -0.423251 3 6 0 -0.713914 0.409631 -0.170241 4 6 0 -0.712333 1.431719 0.918038 5 8 0 0.596212 1.585458 1.358755 6 1 0 1.041522 -0.285414 -1.350877 7 1 0 -1.483769 0.490772 -0.933981 8 8 0 -1.626495 2.044981 1.400318 9 8 0 2.660393 1.024911 0.573517 10 6 0 -1.327917 -2.240575 -0.414426 11 6 0 0.150420 -2.719190 -0.365907 12 6 0 0.965746 -1.954338 0.652973 13 6 0 0.388649 -1.669441 1.891629 14 6 0 -0.970393 -1.358174 1.922460 15 6 0 -1.657967 -1.253685 0.698829 16 1 0 0.186425 -3.776479 -0.069717 17 1 0 0.615678 -2.667894 -1.355152 18 1 0 -1.563207 -1.791382 -1.391727 19 1 0 -1.999037 -3.102770 -0.315957 20 1 0 1.010757 -1.500071 2.766023 21 1 0 -1.421021 -0.967485 2.830736 22 1 0 -2.685271 -0.895896 0.718736 23 1 0 2.047453 -2.032149 0.573720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470795 0.000000 3 C 2.331042 1.410223 0.000000 4 C 2.285344 2.324534 1.492990 0.000000 5 O 1.410431 2.322304 2.331701 1.389301 0.000000 6 H 2.228650 1.081530 2.226779 3.342534 3.322736 7 H 3.301945 2.217362 1.087455 2.215958 3.283488 8 O 3.423730 3.499587 2.444142 1.201821 2.270091 9 O 1.202072 2.438438 3.509657 3.414597 2.278521 10 C 4.299524 3.054105 2.731340 3.954763 4.635188 11 C 3.943762 2.858508 3.251904 4.429775 4.658667 12 C 2.901297 2.339532 3.014513 3.788350 3.628339 13 C 3.118900 2.922437 3.128817 3.431798 3.304755 14 C 3.618581 3.194620 2.751421 2.976401 3.381861 15 C 3.800993 2.890207 2.100748 2.855464 3.684774 16 H 4.879427 3.915566 4.283017 5.376686 5.564065 17 H 4.104184 2.917699 3.555698 4.872149 5.045461 18 H 4.467529 3.057384 2.656649 4.055537 4.861202 19 H 5.355111 4.147509 3.742958 4.872365 5.614219 20 H 3.338964 3.586212 3.904241 3.870334 3.416539 21 H 4.161002 3.994964 3.376731 3.149100 3.571200 22 H 4.530161 3.651304 2.526051 3.057777 4.163517 23 H 2.988514 2.741190 3.760441 4.442225 3.976112 6 7 8 9 10 6 H 0.000000 7 H 2.674577 0.000000 8 O 4.485324 2.808004 0.000000 9 O 2.835664 4.442064 4.483476 0.000000 10 C 3.211516 2.784687 4.663522 5.248433 0.000000 11 C 2.772633 3.646524 5.382778 4.604430 1.554641 12 C 2.608920 3.807507 4.824188 3.428421 2.546009 13 C 3.585473 4.019520 4.254306 3.762682 2.930986 14 C 3.989154 3.441135 3.504935 4.547675 2.523389 15 C 3.525065 2.395735 3.372577 4.884255 1.523883 16 H 3.815769 4.663253 6.271927 5.439450 2.184275 17 H 2.420242 3.816050 5.901791 4.640844 2.201166 18 H 3.009023 2.328963 4.745229 5.443573 1.101024 19 H 4.272418 3.682527 5.439093 6.288021 1.097032 20 H 4.292459 4.886322 4.624678 3.728796 4.016590 21 H 4.900534 4.037765 3.341148 5.071748 3.487191 22 H 4.306388 2.469399 3.199113 5.682141 2.221402 23 H 2.786944 4.594325 5.550149 3.117902 3.523209 11 12 13 14 15 11 C 0.000000 12 C 1.512571 0.000000 13 C 2.501038 1.395878 0.000000 14 C 2.888808 2.390741 1.394572 0.000000 15 C 2.559615 2.716043 2.405049 1.407462 0.000000 16 H 1.098583 2.109459 2.885720 3.339939 3.218219 17 H 1.094396 2.159693 3.404414 3.869590 3.374654 18 H 2.202193 3.256218 3.821654 3.394545 2.160677 19 H 2.183986 3.323802 3.553717 3.018648 2.136641 20 H 3.469209 2.161796 1.086402 2.157936 3.384684 21 H 3.969436 3.378341 2.156286 1.086586 2.164043 22 H 3.541468 3.801914 3.379798 2.145568 1.088009 23 H 2.225682 1.087394 2.149435 3.373535 3.788377 16 17 18 19 20 16 H 0.000000 17 H 1.750875 0.000000 18 H 2.957961 2.348862 0.000000 19 H 2.300165 2.847065 1.751277 0.000000 20 H 3.728669 4.301625 4.898677 4.596313 0.000000 21 H 4.345913 4.955925 4.304442 3.846456 2.490256 22 H 4.143193 4.282202 2.552446 2.532153 4.268142 23 H 2.630613 2.484894 4.117987 4.279233 2.482748 21 22 23 21 H 0.000000 22 H 2.462519 0.000000 23 H 4.272932 4.869372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506250 1.176488 -0.219863 2 6 0 -0.371458 0.712664 -1.032482 3 6 0 -0.368498 -0.697410 -1.012191 4 6 0 -1.532636 -1.108213 -0.172524 5 8 0 -2.090506 0.039651 0.376426 6 1 0 0.052671 1.340755 -1.804054 7 1 0 -0.114365 -1.327996 -1.860918 8 8 0 -1.967473 -2.204632 0.058036 9 8 0 -1.945778 2.278041 -0.023974 10 6 0 2.350691 -0.645031 -0.760217 11 6 0 2.419862 0.874264 -0.437934 12 6 0 1.304854 1.314279 0.484570 13 6 0 0.962650 0.490391 1.558153 14 6 0 1.008117 -0.889614 1.362321 15 6 0 1.300233 -1.370262 0.072129 16 1 0 3.363497 1.099524 0.077522 17 1 0 2.426983 1.473197 -1.353866 18 1 0 2.156217 -0.810657 -1.831199 19 1 0 3.324212 -1.109869 -0.561068 20 1 0 0.488544 0.904008 2.443825 21 1 0 0.591385 -1.561335 2.107837 22 1 0 1.218747 -2.440636 -0.105135 23 1 0 1.116774 2.383198 0.551376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2247450 0.8394767 0.6438829 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.3834881525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682853991 A.U. after 13 cycles Convg = 0.4301D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679326 -0.000556167 0.000220827 2 6 -0.001452675 -0.006816571 0.004644138 3 6 -0.003517222 -0.002843804 0.000580018 4 6 -0.000872541 -0.000676011 0.000050691 5 8 0.000425268 -0.000349032 -0.000307479 6 1 0.000939126 0.001039483 0.000192588 7 1 0.001957367 -0.000947990 0.001058583 8 8 0.000092647 -0.000205369 -0.000065007 9 8 -0.000619333 -0.000208126 0.000073061 10 6 -0.001951845 0.001526875 -0.003215399 11 6 -0.000553187 0.000733525 -0.000196713 12 6 0.001866918 0.004540551 -0.003980716 13 6 -0.001531621 0.001204110 -0.000747494 14 6 0.001169393 0.000090493 0.002081698 15 6 0.002863660 0.004028019 -0.004625767 16 1 -0.000332675 -0.000111473 -0.000152483 17 1 -0.000030718 0.000085749 -0.000062993 18 1 0.000390611 -0.001644203 0.002748091 19 1 0.000215881 0.000040951 0.000912306 20 1 0.000041624 0.000355400 0.000086861 21 1 0.000071495 0.000208860 0.000069162 22 1 0.000170589 0.000204715 0.000277703 23 1 -0.000022089 0.000300014 0.000358326 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816571 RMS 0.001813453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005676202 RMS 0.000968121 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 DE= -7.38D-04 DEPred=-7.79D-04 R= 9.47D-01 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 4.5585D+00 6.5519D-01 Trust test= 9.47D-01 RLast= 2.18D-01 DXMaxT set to 2.71D+00 ITU= 1 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00907 0.00947 0.01141 0.01292 Eigenvalues --- 0.01373 0.01398 0.01581 0.02043 0.02165 Eigenvalues --- 0.02343 0.02561 0.03288 0.03691 0.03861 Eigenvalues --- 0.04555 0.04895 0.05318 0.05445 0.06056 Eigenvalues --- 0.06588 0.06769 0.07107 0.07287 0.07880 Eigenvalues --- 0.08760 0.10511 0.11009 0.11667 0.12000 Eigenvalues --- 0.12107 0.13057 0.16293 0.16675 0.17562 Eigenvalues --- 0.19149 0.21444 0.21731 0.23073 0.24002 Eigenvalues --- 0.24316 0.27005 0.28247 0.28816 0.31701 Eigenvalues --- 0.32340 0.33067 0.33431 0.33652 0.34111 Eigenvalues --- 0.35429 0.35756 0.35864 0.35910 0.37498 Eigenvalues --- 0.40961 0.50437 0.52325 0.54250 0.93480 Eigenvalues --- 0.946961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.07708603D-04 EMin= 2.11347371D-03 Quartic linear search produced a step of -0.03612. Iteration 1 RMS(Cart)= 0.02582329 RMS(Int)= 0.00030187 Iteration 2 RMS(Cart)= 0.00041882 RMS(Int)= 0.00006441 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006441 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000457 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77940 -0.00054 0.00022 -0.00106 -0.00084 2.77856 R2 2.66533 -0.00030 -0.00025 0.00103 0.00078 2.66611 R3 2.27159 -0.00063 -0.00005 -0.00006 -0.00011 2.27148 R4 2.66493 -0.00025 -0.00095 -0.00102 -0.00197 2.66297 R5 2.04380 0.00085 -0.00014 0.00404 0.00391 2.04770 R6 4.42107 -0.00568 0.00000 0.00000 0.00000 4.42107 R7 2.82134 -0.00068 -0.00020 -0.00090 -0.00110 2.82025 R8 2.05499 -0.00161 -0.00037 -0.01011 -0.01048 2.04451 R9 3.96984 -0.00547 0.00000 0.00000 0.00000 3.96984 R10 2.62540 0.00044 0.00035 -0.00063 -0.00027 2.62512 R11 2.27111 -0.00020 -0.00001 0.00021 0.00020 2.27132 R12 4.93014 -0.00179 0.00030 0.01044 0.01080 4.94094 R13 4.52728 -0.00094 -0.00071 0.01403 0.01341 4.54069 R14 2.93785 0.00018 0.00008 0.00494 0.00498 2.94282 R15 2.87972 -0.00081 0.00031 -0.00109 -0.00080 2.87892 R16 2.08063 -0.00319 -0.00070 -0.00590 -0.00660 2.07404 R17 2.07309 -0.00009 0.00002 -0.00049 -0.00047 2.07262 R18 2.85834 0.00086 -0.00031 0.00139 0.00108 2.85942 R19 2.07602 0.00006 0.00007 -0.00005 0.00002 2.07604 R20 2.06811 0.00005 -0.00004 -0.00013 -0.00016 2.06795 R21 2.63783 0.00049 -0.00003 0.00312 0.00313 2.64096 R22 2.05488 -0.00007 0.00000 -0.00031 -0.00031 2.05457 R23 2.63536 -0.00124 0.00004 0.00092 0.00100 2.63636 R24 2.05300 0.00015 0.00004 0.00044 0.00048 2.05348 R25 2.65972 0.00114 0.00035 0.00125 0.00160 2.66132 R26 2.05335 0.00010 -0.00001 -0.00007 -0.00008 2.05327 R27 2.05604 -0.00009 0.00001 -0.00013 -0.00012 2.05592 A1 1.87445 -0.00038 -0.00013 0.00004 -0.00010 1.87435 A2 2.29312 0.00019 -0.00012 0.00112 0.00101 2.29413 A3 2.11562 0.00018 0.00025 -0.00117 -0.00091 2.11471 A4 1.88493 0.00046 0.00017 -0.00067 -0.00049 1.88444 A5 2.11016 0.00058 -0.00025 -0.00157 -0.00186 2.10830 A6 2.20201 -0.00119 -0.00005 -0.00332 -0.00341 2.19860 A7 1.85624 -0.00010 0.00016 0.00150 0.00165 1.85789 A8 2.17617 -0.00037 -0.00054 0.00174 0.00115 2.17733 A9 2.05060 0.00068 0.00035 0.00586 0.00620 2.05680 A10 1.88387 -0.00017 -0.00011 -0.00106 -0.00117 1.88270 A11 2.26665 -0.00001 0.00012 0.00039 0.00051 2.26715 A12 2.13255 0.00017 0.00000 0.00064 0.00064 2.13318 A13 1.90982 0.00016 -0.00009 0.00024 0.00015 1.90997 A14 1.11130 -0.00197 -0.00013 -0.00459 -0.00474 1.10656 A15 1.06841 -0.00228 0.00030 -0.00624 -0.00603 1.06238 A16 1.96333 -0.00027 -0.00042 0.00140 0.00072 1.96405 A17 1.93533 -0.00007 0.00149 -0.00805 -0.00648 1.92885 A18 1.91450 0.00031 -0.00082 0.00202 0.00128 1.91577 A19 1.91553 0.00024 -0.00067 0.00843 0.00783 1.92337 A20 1.88695 -0.00027 -0.00034 -0.00771 -0.00792 1.87903 A21 1.84376 0.00008 0.00074 0.00405 0.00477 1.84853 A22 1.95835 0.00014 0.00048 0.00268 0.00291 1.96126 A23 1.91332 -0.00022 -0.00076 -0.00266 -0.00332 1.91000 A24 1.94080 -0.00012 0.00034 0.00082 0.00121 1.94201 A25 1.86228 0.00006 -0.00002 0.00237 0.00240 1.86469 A26 1.93481 0.00009 -0.00006 -0.00280 -0.00274 1.93207 A27 1.84926 0.00005 -0.00006 -0.00057 -0.00068 1.84859 A28 1.39158 0.00091 -0.00053 0.01426 0.01372 1.40530 A29 2.16882 -0.00118 -0.00021 -0.01127 -0.01154 2.15728 A30 1.53169 0.00027 0.00065 -0.01022 -0.00956 1.52213 A31 2.06928 -0.00047 -0.00035 -0.00100 -0.00137 2.06790 A32 2.03861 0.00089 0.00017 0.00422 0.00445 2.04306 A33 2.08351 -0.00024 0.00022 0.00126 0.00139 2.08490 A34 2.05790 0.00075 0.00011 0.00551 0.00553 2.06343 A35 2.10514 -0.00032 -0.00001 -0.00431 -0.00433 2.10081 A36 2.10070 -0.00043 -0.00011 -0.00444 -0.00458 2.09612 A37 2.06397 -0.00061 0.00000 -0.00290 -0.00300 2.06097 A38 2.09773 0.00024 0.00011 -0.00028 -0.00013 2.09760 A39 2.09143 0.00036 -0.00016 0.00295 0.00284 2.09427 A40 1.52870 0.00043 -0.00003 0.00650 0.00649 1.53519 A41 2.22820 -0.00094 -0.00007 0.00019 0.00007 2.22827 A42 1.41180 0.00032 -0.00005 0.00139 0.00137 1.41317 A43 2.07286 0.00062 0.00005 -0.00522 -0.00524 2.06763 A44 2.01621 -0.00027 0.00004 0.00266 0.00275 2.01896 A45 2.05983 -0.00032 -0.00001 -0.00105 -0.00104 2.05879 D1 0.09409 0.00016 -0.00002 -0.00226 -0.00230 0.09179 D2 2.82693 -0.00047 -0.00031 -0.01546 -0.01575 2.81118 D3 -3.04783 0.00011 -0.00080 -0.00286 -0.00367 -3.05150 D4 -0.31499 -0.00052 -0.00108 -0.01606 -0.01712 -0.33211 D5 -0.16227 -0.00011 0.00000 0.00104 0.00106 -0.16121 D6 2.97961 -0.00007 0.00068 0.00157 0.00226 2.98187 D7 0.00457 -0.00011 0.00008 0.00242 0.00251 0.00708 D8 2.48313 0.00048 0.00022 0.01776 0.01805 2.50118 D9 -2.70089 -0.00001 0.00044 0.01593 0.01632 -2.68457 D10 -0.22233 0.00059 0.00058 0.03127 0.03186 -0.19047 D11 1.72302 -0.00218 -0.00067 0.00049 0.00000 1.72302 D12 -1.90587 -0.00240 -0.00097 -0.01449 -0.01520 -1.92107 D13 -0.10350 0.00006 -0.00008 -0.00180 -0.00188 -0.10538 D14 3.05504 0.00013 -0.00017 0.00004 -0.00010 3.05494 D15 -2.63792 -0.00005 0.00018 -0.01416 -0.01406 -2.65198 D16 0.52062 0.00002 0.00009 -0.01231 -0.01229 0.50833 D17 2.00703 0.00166 -0.00105 0.00460 0.00336 2.01039 D18 -1.86310 0.00201 -0.00101 0.01979 0.01870 -1.84440 D19 0.16555 0.00007 0.00006 0.00032 0.00037 0.16591 D20 -2.99141 0.00000 0.00014 -0.00135 -0.00124 -2.99266 D21 2.14117 -0.00121 0.00047 -0.02499 -0.02467 2.11650 D22 0.08731 -0.00108 0.00128 -0.03166 -0.03035 0.05696 D23 -2.08678 -0.00049 0.00057 -0.02035 -0.01994 -2.10673 D24 -1.90975 -0.00098 0.00011 -0.02353 -0.02330 -1.93304 D25 0.27484 -0.00020 0.00012 -0.02456 -0.02442 0.25042 D26 2.34317 -0.00058 0.00006 -0.02477 -0.02465 2.31852 D27 -0.13710 0.00006 -0.00127 0.04134 0.04011 -0.09698 D28 1.92878 0.00008 -0.00149 0.04423 0.04275 1.97153 D29 -2.31536 -0.00007 -0.00184 0.04238 0.04059 -2.27476 D30 2.01544 0.00013 -0.00134 0.04735 0.04601 2.06145 D31 -2.20187 0.00015 -0.00156 0.05024 0.04864 -2.15322 D32 -0.16282 0.00000 -0.00191 0.04839 0.04649 -0.11633 D33 -2.23796 0.00037 -0.00005 0.04879 0.04878 -2.18917 D34 -0.17208 0.00038 -0.00027 0.05168 0.05142 -0.12066 D35 1.86697 0.00024 -0.00061 0.04982 0.04927 1.91623 D36 1.78075 -0.00074 0.00081 -0.03326 -0.03251 1.74824 D37 -0.53045 -0.00017 0.00090 -0.03575 -0.03483 -0.56528 D38 -3.12861 -0.00013 0.00074 -0.02886 -0.02813 3.12644 D39 -0.38280 -0.00063 -0.00032 -0.03008 -0.03043 -0.41323 D40 -2.69400 -0.00006 -0.00024 -0.03257 -0.03275 -2.72675 D41 0.99102 -0.00002 -0.00040 -0.02568 -0.02605 0.96497 D42 -2.38576 -0.00070 -0.00068 -0.03510 -0.03584 -2.42160 D43 1.58622 -0.00014 -0.00059 -0.03760 -0.03816 1.54806 D44 -1.01194 -0.00010 -0.00075 -0.03071 -0.03146 -1.04340 D45 -1.43213 0.00050 0.00135 -0.02336 -0.02193 -1.45405 D46 0.72444 -0.00043 0.00079 -0.02884 -0.02802 0.69642 D47 -2.86646 -0.00007 0.00093 -0.01819 -0.01722 -2.88368 D48 2.75525 0.00066 0.00201 -0.02318 -0.02111 2.73414 D49 -1.37137 -0.00028 0.00145 -0.02866 -0.02720 -1.39858 D50 1.32092 0.00008 0.00159 -0.01801 -0.01640 1.30451 D51 0.74944 0.00052 0.00212 -0.02241 -0.02025 0.72919 D52 2.90600 -0.00042 0.00157 -0.02789 -0.02635 2.87966 D53 -0.68490 -0.00006 0.00170 -0.01724 -0.01555 -0.70044 D54 1.05373 0.00051 -0.00080 0.01049 0.00957 1.06330 D55 -1.87803 0.00056 -0.00072 0.02824 0.02742 -1.85061 D56 -0.64265 0.00036 0.00031 -0.00109 -0.00075 -0.64340 D57 2.70877 0.00042 0.00039 0.01667 0.01710 2.72587 D58 2.95999 -0.00030 0.00019 -0.01276 -0.01259 2.94739 D59 0.02822 -0.00024 0.00026 0.00499 0.00526 0.03348 D60 -0.07930 0.00017 -0.00058 0.01156 0.01095 -0.06835 D61 -2.95959 0.00017 -0.00039 0.01211 0.01173 -2.94786 D62 2.85302 0.00013 -0.00064 -0.00614 -0.00682 2.84620 D63 -0.02727 0.00012 -0.00045 -0.00559 -0.00604 -0.03331 D64 -1.26080 -0.00035 0.00015 0.00233 0.00256 -1.25824 D65 0.68164 0.00013 0.00010 0.00710 0.00719 0.68883 D66 -3.01688 0.00012 0.00028 0.00114 0.00146 -3.01542 D67 1.62046 -0.00036 0.00000 0.00129 0.00133 1.62178 D68 -2.72029 0.00012 -0.00005 0.00606 0.00596 -2.71433 D69 -0.13562 0.00011 0.00013 0.00009 0.00023 -0.13539 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.118828 0.001800 NO RMS Displacement 0.025804 0.001200 NO Predicted change in Energy=-2.652173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460376 0.890856 0.521610 2 6 0 0.648670 0.100234 -0.415394 3 6 0 -0.706341 0.413357 -0.188033 4 6 0 -0.727843 1.426979 0.907135 5 8 0 0.570877 1.573567 1.377869 6 1 0 1.070653 -0.263088 -1.344971 7 1 0 -1.460084 0.487998 -0.960576 8 8 0 -1.651616 2.037738 1.374306 9 8 0 2.650713 1.012336 0.636398 10 6 0 -1.341430 -2.251628 -0.399949 11 6 0 0.143999 -2.718701 -0.378709 12 6 0 0.970762 -1.963310 0.638857 13 6 0 0.397129 -1.671563 1.879396 14 6 0 -0.958044 -1.342508 1.918678 15 6 0 -1.651338 -1.240954 0.697056 16 1 0 0.189370 -3.780530 -0.100550 17 1 0 0.596191 -2.649310 -1.372802 18 1 0 -1.599908 -1.835931 -1.382275 19 1 0 -2.003482 -3.113899 -0.254658 20 1 0 1.026242 -1.494714 2.747589 21 1 0 -1.395733 -0.937390 2.826907 22 1 0 -2.673322 -0.868596 0.719969 23 1 0 2.051828 -2.043104 0.555199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470350 0.000000 3 C 2.329434 1.409181 0.000000 4 C 2.285686 2.324677 1.492409 0.000000 5 O 1.410845 2.322188 2.330113 1.389155 0.000000 6 H 2.228811 1.083599 2.225711 3.341092 3.322188 7 H 3.299737 2.212335 1.081907 2.214997 3.282010 8 O 3.424460 3.499752 2.443986 1.201929 2.270450 9 O 1.202013 2.438519 3.508315 3.414655 2.278262 10 C 4.309826 3.080908 2.747798 3.951849 4.631380 11 C 3.946179 2.863989 3.251034 4.427208 4.657399 12 C 2.898229 2.339530 3.024064 3.801485 3.635319 13 C 3.088700 2.910085 3.136686 3.436832 3.288250 14 C 3.576097 3.179768 2.754024 2.957409 3.336700 15 C 3.775999 2.885545 2.100750 2.831050 3.650107 16 H 4.881024 3.920512 4.289364 5.382830 5.567552 17 H 4.107115 2.911937 3.532731 4.854617 5.039794 18 H 4.519457 3.120849 2.698883 4.080255 4.894424 19 H 5.351539 4.170179 3.758796 4.857632 5.591495 20 H 3.291565 3.562426 3.906463 3.873032 3.390847 21 H 4.100517 3.970990 3.374855 3.117987 3.503166 22 H 4.496941 3.641882 2.517317 3.014894 4.113614 23 H 2.993170 2.739489 3.767504 4.460034 3.993784 6 7 8 9 10 6 H 0.000000 7 H 2.667680 0.000000 8 O 4.483193 2.808925 0.000000 9 O 2.837097 4.441161 4.483972 0.000000 10 C 3.265808 2.798916 4.652189 5.259723 0.000000 11 C 2.796853 3.632433 5.377826 4.608112 1.557276 12 C 2.614633 3.804748 4.840056 3.417120 2.551172 13 C 3.582454 4.022236 4.267481 3.718467 2.924804 14 C 3.991511 3.448608 3.493343 4.495850 2.519824 15 C 3.540527 2.402831 3.347909 4.856814 1.523458 16 H 3.833751 4.656251 6.278271 5.438094 2.184155 17 H 2.433094 3.773711 5.879427 4.654632 2.204307 18 H 3.099536 2.366015 4.754653 5.500495 1.097533 19 H 4.331999 3.710426 5.414490 6.283417 1.096783 20 H 4.274099 4.885023 4.640587 3.658051 4.010709 21 H 4.893088 4.047333 3.320680 4.997349 3.484648 22 H 4.318329 2.477201 3.149416 5.647144 2.222820 23 H 2.782411 4.586674 5.571329 3.114638 3.531287 11 12 13 14 15 11 C 0.000000 12 C 1.513141 0.000000 13 C 2.501921 1.397536 0.000000 14 C 2.895927 2.396587 1.395104 0.000000 15 C 2.562078 2.720404 2.404074 1.408307 0.000000 16 H 1.098595 2.111774 2.900189 3.367164 3.236330 17 H 1.094310 2.158164 3.401824 3.867456 3.364396 18 H 2.197189 3.272544 3.828011 3.398786 2.163391 19 H 2.187063 3.311851 3.521002 2.992350 2.130185 20 H 3.471345 2.160882 1.086654 2.155841 3.382087 21 H 3.977414 3.382363 2.156651 1.086542 2.166507 22 H 3.545035 3.805828 3.378860 2.145617 1.087945 23 H 2.228997 1.087229 2.151642 3.377756 3.791702 16 17 18 19 20 16 H 0.000000 17 H 1.750368 0.000000 18 H 2.936971 2.341906 0.000000 19 H 2.297117 2.867819 1.751455 0.000000 20 H 3.746626 4.300658 4.906003 4.562288 0.000000 21 H 4.377900 4.953382 4.308860 3.821334 2.486537 22 H 4.165047 4.270871 2.550957 2.537709 4.264978 23 H 2.630096 2.490693 4.139070 4.271769 2.481760 21 22 23 21 H 0.000000 22 H 2.464985 0.000000 23 H 4.274218 4.871720 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492413 1.180036 -0.224585 2 6 0 -0.367087 0.707652 -1.044599 3 6 0 -0.373234 -0.701317 -1.020959 4 6 0 -1.534710 -1.104723 -0.175074 5 8 0 -2.081091 0.047356 0.376229 6 1 0 0.046439 1.329239 -1.829974 7 1 0 -0.115793 -1.333329 -1.860489 8 8 0 -1.974578 -2.198380 0.059580 9 8 0 -1.922420 2.284502 -0.024374 10 6 0 2.357841 -0.692474 -0.718399 11 6 0 2.432383 0.840536 -0.454901 12 6 0 1.321977 1.323629 0.452410 13 6 0 0.956431 0.526802 1.540781 14 6 0 0.969928 -0.858726 1.378163 15 6 0 1.269873 -1.373627 0.102138 16 1 0 3.380021 1.079545 0.046866 17 1 0 2.438708 1.404642 -1.392589 18 1 0 2.207575 -0.892196 -1.787095 19 1 0 3.314436 -1.160770 -0.456560 20 1 0 0.472746 0.969075 2.407534 21 1 0 0.524452 -1.501646 2.132337 22 1 0 1.163122 -2.445067 -0.053574 23 1 0 1.147057 2.395956 0.492215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257080 0.8434305 0.6454082 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9741232917 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683209147 A.U. after 12 cycles Convg = 0.8418D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844371 0.000024898 0.000360896 2 6 0.000009331 -0.006940618 0.002064277 3 6 -0.001175914 -0.004165082 0.004171294 4 6 -0.000918749 -0.000360770 -0.000371467 5 8 0.000508394 -0.000472254 -0.000304565 6 1 0.000478119 0.000996206 0.001564898 7 1 -0.000777911 -0.000672464 -0.001465196 8 8 0.000143632 -0.000140781 -0.000063545 9 8 -0.000431631 -0.000199705 -0.000015059 10 6 -0.000090268 0.001462432 -0.001473117 11 6 -0.000452763 0.000360370 0.000145606 12 6 -0.001110979 0.005325118 -0.003042244 13 6 -0.000710248 0.001887283 -0.000547895 14 6 0.001652481 -0.000650634 0.000668928 15 6 0.002480478 0.004034241 -0.003679944 16 1 0.000005544 -0.000069596 -0.000139213 17 1 -0.000174996 0.000101826 -0.000230116 18 1 -0.000591402 -0.000308114 0.001308915 19 1 0.000338352 -0.000206867 0.000397524 20 1 -0.000015627 -0.000162247 0.000183451 21 1 0.000083373 0.000173531 -0.000022178 22 1 -0.000017453 -0.000105432 0.000173266 23 1 -0.000076133 0.000088658 0.000315483 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940618 RMS 0.001653018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005649377 RMS 0.000829179 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -3.55D-04 DEPred=-2.65D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.5585D+00 6.2235D-01 Trust test= 1.34D+00 RLast= 2.07D-01 DXMaxT set to 2.71D+00 ITU= 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00118 0.00922 0.01008 0.01172 0.01264 Eigenvalues --- 0.01342 0.01384 0.01563 0.01841 0.02155 Eigenvalues --- 0.02458 0.02607 0.03272 0.03749 0.03859 Eigenvalues --- 0.04586 0.04906 0.05290 0.05434 0.06087 Eigenvalues --- 0.06577 0.06689 0.06845 0.07401 0.07794 Eigenvalues --- 0.08721 0.10500 0.10761 0.11652 0.11749 Eigenvalues --- 0.12438 0.13819 0.16046 0.17379 0.18216 Eigenvalues --- 0.19233 0.21479 0.21978 0.23082 0.24034 Eigenvalues --- 0.25255 0.27194 0.28255 0.29010 0.31633 Eigenvalues --- 0.32337 0.32862 0.33367 0.33845 0.34418 Eigenvalues --- 0.35464 0.35842 0.35887 0.35914 0.38917 Eigenvalues --- 0.41242 0.50335 0.52461 0.54304 0.93499 Eigenvalues --- 0.946431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-6.63225548D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55951 -0.55951 Iteration 1 RMS(Cart)= 0.06505934 RMS(Int)= 0.00236801 Iteration 2 RMS(Cart)= 0.00300247 RMS(Int)= 0.00052695 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00052695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052695 Iteration 1 RMS(Cart)= 0.00011168 RMS(Int)= 0.00003213 Iteration 2 RMS(Cart)= 0.00003092 RMS(Int)= 0.00003521 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00003707 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00003769 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00003789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77856 -0.00012 -0.00047 0.00433 0.00383 2.78239 R2 2.66611 -0.00032 0.00044 -0.00282 -0.00232 2.66379 R3 2.27148 -0.00045 -0.00006 -0.00032 -0.00038 2.27110 R4 2.66297 0.00008 -0.00110 0.00339 0.00226 2.66522 R5 2.04770 -0.00108 0.00219 -0.01548 -0.01318 2.03453 R6 4.42107 -0.00565 0.00000 0.00000 0.00000 4.42107 R7 2.82025 -0.00070 -0.00061 -0.00423 -0.00487 2.81538 R8 2.04451 0.00201 -0.00587 0.01498 0.00899 2.05350 R9 3.96984 -0.00498 0.00000 0.00000 0.00000 3.96984 R10 2.62512 0.00059 -0.00015 0.00269 0.00262 2.62774 R11 2.27132 -0.00021 0.00011 -0.00048 -0.00037 2.27095 R12 4.94094 -0.00173 0.00604 -0.03334 -0.02674 4.91421 R13 4.54069 -0.00129 0.00750 0.01827 0.02647 4.56717 R14 2.94282 -0.00027 0.00279 0.00040 0.00283 2.94566 R15 2.87892 -0.00124 -0.00045 -0.00764 -0.00825 2.87067 R16 2.07404 -0.00115 -0.00369 -0.00226 -0.00595 2.06809 R17 2.07262 0.00001 -0.00026 0.00113 0.00086 2.07348 R18 2.85942 0.00045 0.00060 -0.00100 -0.00050 2.85892 R19 2.07604 0.00003 0.00001 -0.00057 -0.00056 2.07549 R20 2.06795 0.00014 -0.00009 0.00083 0.00074 2.06869 R21 2.64096 -0.00046 0.00175 0.00047 0.00231 2.64327 R22 2.05457 -0.00011 -0.00017 0.00028 0.00011 2.05467 R23 2.63636 -0.00177 0.00056 -0.00711 -0.00623 2.63013 R24 2.05348 0.00011 0.00027 0.00017 0.00044 2.05392 R25 2.66132 0.00054 0.00089 -0.00107 0.00004 2.66136 R26 2.05327 0.00001 -0.00005 0.00000 -0.00005 2.05322 R27 2.05592 -0.00002 -0.00007 0.00017 0.00010 2.05602 A1 1.87435 -0.00043 -0.00005 -0.00056 -0.00071 1.87364 A2 2.29413 0.00013 0.00056 -0.00076 -0.00014 2.29399 A3 2.11471 0.00030 -0.00051 0.00131 0.00085 2.11556 A4 1.88444 0.00035 -0.00027 -0.00135 -0.00162 1.88283 A5 2.10830 -0.00003 -0.00104 -0.01413 -0.01520 2.09309 A6 2.19860 -0.00041 -0.00191 0.02327 0.02147 2.22007 A7 1.85789 -0.00005 0.00092 0.00073 0.00165 1.85954 A8 2.17733 -0.00063 0.00065 -0.01230 -0.01158 2.16575 A9 2.05680 0.00062 0.00347 -0.00037 0.00319 2.05999 A10 1.88270 -0.00018 -0.00066 -0.00045 -0.00121 1.88149 A11 2.26715 0.00007 0.00028 0.00113 0.00147 2.26862 A12 2.13318 0.00012 0.00036 -0.00066 -0.00026 2.13293 A13 1.90997 0.00029 0.00008 0.00138 0.00151 1.91148 A14 1.10656 -0.00201 -0.00265 0.01455 0.01172 1.11828 A15 1.06238 -0.00183 -0.00337 -0.00769 -0.01134 1.05104 A16 1.96405 -0.00035 0.00040 0.00322 0.00088 1.96493 A17 1.92885 0.00080 -0.00363 0.01133 0.00827 1.93712 A18 1.91577 -0.00025 0.00071 -0.00671 -0.00514 1.91064 A19 1.92337 -0.00034 0.00438 0.00422 0.00939 1.93276 A20 1.87903 0.00018 -0.00443 -0.01182 -0.01546 1.86357 A21 1.84853 -0.00004 0.00267 -0.00125 0.00108 1.84961 A22 1.96126 -0.00009 0.00163 -0.00016 -0.00108 1.96019 A23 1.91000 -0.00013 -0.00186 0.00242 0.00148 1.91148 A24 1.94201 0.00000 0.00068 -0.00183 -0.00062 1.94139 A25 1.86469 0.00005 0.00134 0.00805 0.01011 1.87480 A26 1.93207 0.00018 -0.00153 -0.00455 -0.00521 1.92686 A27 1.84859 -0.00001 -0.00038 -0.00361 -0.00436 1.84422 A28 1.40530 0.00013 0.00768 0.01415 0.02182 1.42712 A29 2.15728 -0.00022 -0.00646 -0.00332 -0.01066 2.14663 A30 1.52213 -0.00005 -0.00535 -0.02415 -0.02924 1.49289 A31 2.06790 0.00029 -0.00077 0.01599 0.01458 2.08249 A32 2.04306 0.00027 0.00249 -0.00295 0.00021 2.04327 A33 2.08490 -0.00043 0.00078 -0.00675 -0.00619 2.07871 A34 2.06343 0.00000 0.00309 0.00379 0.00606 2.06948 A35 2.10081 0.00004 -0.00242 -0.00376 -0.00583 2.09498 A36 2.09612 0.00002 -0.00256 0.00135 -0.00085 2.09527 A37 2.06097 -0.00001 -0.00168 -0.00375 -0.00608 2.05489 A38 2.09760 -0.00004 -0.00007 0.00108 0.00132 2.09893 A39 2.09427 0.00006 0.00159 0.00169 0.00360 2.09787 A40 1.53519 -0.00041 0.00363 0.00347 0.00704 1.54223 A41 2.22827 -0.00018 0.00004 -0.00442 -0.00439 2.22388 A42 1.41317 0.00034 0.00077 0.01420 0.01524 1.42841 A43 2.06763 0.00062 -0.00293 -0.00751 -0.01123 2.05639 A44 2.01896 -0.00024 0.00154 0.00416 0.00627 2.02523 A45 2.05879 -0.00031 -0.00058 -0.00221 -0.00266 2.05612 D1 0.09179 -0.00001 -0.00129 -0.01312 -0.01448 0.07731 D2 2.81118 -0.00029 -0.00881 0.01026 0.00167 2.81285 D3 -3.05150 -0.00002 -0.00205 -0.01386 -0.01601 -3.06751 D4 -0.33211 -0.00030 -0.00958 0.00951 0.00014 -0.33197 D5 -0.16121 -0.00009 0.00059 0.00437 0.00507 -0.15614 D6 2.98187 -0.00008 0.00126 0.00502 0.00642 2.98828 D7 0.00708 0.00011 0.00140 0.01612 0.01758 0.02466 D8 2.50118 0.00030 0.01010 -0.00075 0.00990 2.51108 D9 -2.68457 0.00028 0.00913 0.00322 0.01187 -2.67270 D10 -0.19047 0.00047 0.01783 -0.01366 0.00419 -0.18627 D11 1.72302 -0.00108 0.00000 0.02017 0.02134 1.74436 D12 -1.92107 -0.00120 -0.00850 0.03924 0.03235 -1.88872 D13 -0.10538 -0.00015 -0.00105 -0.01355 -0.01459 -0.11996 D14 3.05494 -0.00008 -0.00006 -0.01480 -0.01474 3.04020 D15 -2.65198 0.00020 -0.00787 0.00720 -0.00106 -2.65304 D16 0.50833 0.00027 -0.00688 0.00594 -0.00121 0.50712 D17 2.01039 0.00153 0.00188 0.03989 0.04045 2.05085 D18 -1.84440 0.00145 0.01046 0.02094 0.03060 -1.81380 D19 0.16591 0.00019 0.00020 0.00573 0.00586 0.17177 D20 -2.99266 0.00013 -0.00069 0.00689 0.00602 -2.98664 D21 2.11650 -0.00039 -0.01380 -0.03943 -0.05426 2.06224 D22 0.05696 -0.00079 -0.01698 -0.06766 -0.08444 -0.02748 D23 -2.10673 -0.00012 -0.01116 -0.03929 -0.05128 -2.15800 D24 -1.93304 -0.00034 -0.01303 -0.03521 -0.04704 -1.98009 D25 0.25042 0.00004 -0.01366 -0.04444 -0.05801 0.19241 D26 2.31852 -0.00013 -0.01379 -0.03709 -0.05043 2.26809 D27 -0.09698 0.00010 0.02244 0.10558 0.12803 0.03105 D28 1.97153 0.00002 0.02392 0.11714 0.14099 2.11252 D29 -2.27476 -0.00007 0.02271 0.11312 0.13619 -2.13857 D30 2.06145 0.00000 0.02574 0.12188 0.14730 2.20875 D31 -2.15322 -0.00008 0.02722 0.13344 0.16026 -1.99297 D32 -0.11633 -0.00018 0.02601 0.12942 0.15546 0.03913 D33 -2.18917 0.00027 0.02730 0.12301 0.15039 -2.03878 D34 -0.12066 0.00019 0.02877 0.13457 0.16335 0.04269 D35 1.91623 0.00010 0.02756 0.13055 0.15855 2.07478 D36 1.74824 0.00005 -0.01819 -0.08546 -0.10421 1.64404 D37 -0.56528 0.00028 -0.01949 -0.07911 -0.09875 -0.66402 D38 3.12644 0.00026 -0.01574 -0.06842 -0.08443 3.04202 D39 -0.41323 -0.00048 -0.01703 -0.10566 -0.12282 -0.53605 D40 -2.72675 -0.00025 -0.01832 -0.09932 -0.11736 -2.84411 D41 0.96497 -0.00027 -0.01458 -0.08862 -0.10304 0.86193 D42 -2.42160 -0.00035 -0.02006 -0.09983 -0.12035 -2.54195 D43 1.54806 -0.00012 -0.02135 -0.09348 -0.11488 1.43318 D44 -1.04340 -0.00015 -0.01760 -0.08278 -0.10056 -1.14397 D45 -1.45405 -0.00022 -0.01227 -0.08752 -0.09914 -1.55319 D46 0.69642 -0.00036 -0.01568 -0.08121 -0.09671 0.59970 D47 -2.88368 -0.00017 -0.00964 -0.06813 -0.07733 -2.96101 D48 2.73414 -0.00004 -0.01181 -0.09564 -0.10695 2.62719 D49 -1.39858 -0.00018 -0.01522 -0.08933 -0.10453 -1.50310 D50 1.30451 0.00001 -0.00918 -0.07625 -0.08514 1.21937 D51 0.72919 -0.00014 -0.01133 -0.09354 -0.10473 0.62446 D52 2.87966 -0.00028 -0.01474 -0.08723 -0.10230 2.77735 D53 -0.70044 -0.00009 -0.00870 -0.07415 -0.08292 -0.78336 D54 1.06330 0.00068 0.00535 0.04118 0.04587 1.10917 D55 -1.85061 0.00040 0.01534 0.03422 0.04898 -1.80164 D56 -0.64340 0.00043 -0.00042 0.01214 0.01216 -0.63124 D57 2.72587 0.00014 0.00957 0.00518 0.01527 2.74114 D58 2.94739 0.00005 -0.00705 -0.00241 -0.00939 2.93800 D59 0.03348 -0.00023 0.00294 -0.00937 -0.00628 0.02719 D60 -0.06835 0.00009 0.00613 0.02012 0.02633 -0.04202 D61 -2.94786 0.00002 0.00656 0.02402 0.03067 -2.91719 D62 2.84620 0.00037 -0.00382 0.02636 0.02255 2.86874 D63 -0.03331 0.00031 -0.00338 0.03027 0.02689 -0.00642 D64 -1.25824 0.00002 0.00143 0.01778 0.01967 -1.23857 D65 0.68883 -0.00012 0.00402 0.01136 0.01499 0.70382 D66 -3.01542 -0.00007 0.00082 0.00236 0.00315 -3.01227 D67 1.62178 0.00007 0.00074 0.01379 0.01498 1.63676 D68 -2.71433 -0.00007 0.00333 0.00737 0.01030 -2.70403 D69 -0.13539 -0.00002 0.00013 -0.00163 -0.00154 -0.13693 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.300470 0.001800 NO RMS Displacement 0.064953 0.001200 NO Predicted change in Energy=-3.337399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463536 0.904236 0.576632 2 6 0 0.698100 0.109346 -0.398123 3 6 0 -0.670100 0.396710 -0.212080 4 6 0 -0.746165 1.413170 0.874486 5 8 0 0.532719 1.574379 1.396091 6 1 0 1.173562 -0.238152 -1.299401 7 1 0 -1.395037 0.456950 -1.019345 8 8 0 -1.693069 2.017196 1.301909 9 8 0 2.646672 1.034583 0.742626 10 6 0 -1.378025 -2.281961 -0.358197 11 6 0 0.123174 -2.697215 -0.419412 12 6 0 0.959797 -1.981569 0.618235 13 6 0 0.396829 -1.679876 1.862649 14 6 0 -0.945730 -1.316733 1.915466 15 6 0 -1.648115 -1.224358 0.698292 16 1 0 0.213880 -3.774996 -0.228558 17 1 0 0.538030 -2.538236 -1.419907 18 1 0 -1.733175 -1.949880 -1.338641 19 1 0 -1.988597 -3.155006 -0.095656 20 1 0 1.038117 -1.520510 2.725596 21 1 0 -1.359288 -0.878739 2.819706 22 1 0 -2.659071 -0.823102 0.724868 23 1 0 2.039622 -2.078400 0.535820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472375 0.000000 3 C 2.330676 1.410376 0.000000 4 C 2.287031 2.324950 1.489833 0.000000 5 O 1.409619 2.322256 2.328065 1.390540 0.000000 6 H 2.215543 1.076624 2.232578 3.337364 3.310834 7 H 3.304338 2.210875 1.086665 2.218556 3.286217 8 O 3.424743 3.499670 2.442254 1.201734 2.271362 9 O 1.201813 2.440144 3.509889 3.416439 2.277541 10 C 4.370380 3.167055 2.774489 3.946232 4.647561 11 C 3.969776 2.864923 3.200726 4.396042 4.659430 12 C 2.929736 2.339529 3.000366 3.807915 3.664999 13 C 3.077229 2.898823 3.123307 3.442359 3.290337 14 C 3.539737 3.176251 2.745598 2.928452 3.288478 15 C 3.772013 2.913008 2.100750 2.793047 3.616060 16 H 4.909702 3.918078 4.264367 5.390311 5.599728 17 H 4.085748 2.842420 3.395929 4.746262 4.984322 18 H 4.693955 3.322061 2.811718 4.145146 5.003343 19 H 5.370907 4.238611 3.790340 4.832499 5.563221 20 H 3.267785 3.539726 3.901753 3.900864 3.406075 21 H 4.022278 3.945071 3.360577 3.068004 3.409422 22 H 4.472310 3.660760 2.514323 2.946609 4.047959 23 H 3.038035 2.730964 3.745413 4.479549 4.043960 6 7 8 9 10 6 H 0.000000 7 H 2.675687 0.000000 8 O 4.480065 2.812724 0.000000 9 O 2.821308 4.446753 4.484604 0.000000 10 C 3.402002 2.817629 4.619303 5.330053 0.000000 11 C 2.815082 3.551569 5.337355 4.652386 1.558776 12 C 2.600485 3.764742 4.847187 3.458062 2.551287 13 C 3.560961 4.010324 4.283742 3.699261 2.905989 14 C 3.998762 3.458459 3.471318 4.450796 2.507606 15 C 3.595169 2.416841 3.297582 4.852831 1.519092 16 H 3.817978 4.596011 6.287151 5.476652 2.186349 17 H 2.389311 3.587246 5.756565 4.678456 2.205486 18 H 3.373526 2.451350 4.765691 5.694011 1.094386 19 H 4.467246 3.775148 5.365837 6.304054 1.097240 20 H 4.226510 4.884175 4.690589 3.612218 3.990906 21 H 4.877778 4.064930 3.286573 4.901304 3.473968 22 H 4.373660 2.505712 3.055066 5.621584 2.223146 23 H 2.739454 4.543503 5.594084 3.178355 3.538505 11 12 13 14 15 11 C 0.000000 12 C 1.512878 0.000000 13 C 2.513497 1.398756 0.000000 14 C 2.915465 2.399134 1.391807 0.000000 15 C 2.560475 2.716796 2.396877 1.408329 0.000000 16 H 1.098300 2.118922 2.965829 3.461876 3.291174 17 H 1.094701 2.154481 3.395864 3.849457 3.315459 18 H 2.202164 3.329034 3.854618 3.407368 2.163958 19 H 2.184941 3.252633 3.420705 2.917435 2.115108 20 H 3.480349 2.158629 1.086888 2.152553 3.378388 21 H 3.999554 3.382434 2.154466 1.086517 2.168703 22 H 3.544370 3.801265 3.371517 2.143999 1.088000 23 H 2.228940 1.087286 2.148969 3.375779 3.788824 16 17 18 19 20 16 H 0.000000 17 H 1.747559 0.000000 18 H 2.890390 2.347582 0.000000 19 H 2.291932 2.918542 1.750024 0.000000 20 H 3.806455 4.297795 4.937858 4.448824 0.000000 21 H 4.489440 4.932348 4.310335 3.751900 2.483601 22 H 4.228066 4.214640 2.526852 2.561361 4.261277 23 H 2.606923 2.508206 4.214751 4.217154 2.471715 21 22 23 21 H 0.000000 22 H 2.465944 0.000000 23 H 4.267073 4.867158 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530261 1.152957 -0.217898 2 6 0 -0.394139 0.723006 -1.049918 3 6 0 -0.347006 -0.686335 -1.023481 4 6 0 -1.496096 -1.133615 -0.187339 5 8 0 -2.079182 -0.002765 0.373726 6 1 0 -0.017230 1.372552 -1.821377 7 1 0 -0.062978 -1.302255 -1.872487 8 8 0 -1.903834 -2.241920 0.035311 9 8 0 -1.991820 2.241654 -0.003291 10 6 0 2.400907 -0.709052 -0.641058 11 6 0 2.416729 0.844074 -0.509415 12 6 0 1.325266 1.354042 0.405703 13 6 0 0.949292 0.589962 1.515363 14 6 0 0.943301 -0.796833 1.397512 15 6 0 1.268844 -1.349505 0.143732 16 1 0 3.377667 1.166765 -0.086648 17 1 0 2.348536 1.325801 -1.490058 18 1 0 2.364533 -1.013046 -1.691745 19 1 0 3.336094 -1.119646 -0.240096 20 1 0 0.468407 1.065993 2.365933 21 1 0 0.464087 -1.408777 2.156721 22 1 0 1.145803 -2.422808 0.014787 23 1 0 1.152764 2.427464 0.419802 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293396 0.8441436 0.6443840 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2693747829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683368193 A.U. after 12 cycles Convg = 0.8730D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767459 -0.000811314 0.000398812 2 6 -0.001530849 -0.006521747 0.008608548 3 6 -0.003573618 -0.003847780 -0.001433689 4 6 0.000132531 0.000773370 -0.000729278 5 8 0.000150683 -0.000065330 0.000214961 6 1 0.000736641 -0.000902214 -0.003268578 7 1 0.000791290 -0.000707527 0.001269713 8 8 -0.000089565 -0.000030712 0.000321607 9 8 -0.000017959 -0.000136208 -0.000240702 10 6 0.000274558 -0.000598270 0.000276624 11 6 -0.000341575 0.001476509 -0.000740738 12 6 -0.000365197 0.006276754 -0.001881481 13 6 0.002082112 -0.000028130 0.000374325 14 6 0.000416732 -0.000247450 0.000042214 15 6 0.002402596 0.005774229 -0.002567051 16 1 -0.000049475 0.000018227 0.000355540 17 1 0.000016255 -0.000046292 -0.000176024 18 1 -0.000249910 0.000835903 -0.000394714 19 1 0.000170451 -0.000239023 -0.000309841 20 1 0.000037281 -0.000006689 0.000022763 21 1 -0.000044908 -0.000273058 0.000049128 22 1 -0.000052556 -0.000214187 -0.000275332 23 1 -0.000128062 -0.000479060 0.000083192 ------------------------------------------------------------------- Cartesian Forces: Max 0.008608548 RMS 0.001958903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005290025 RMS 0.000958874 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.59D-04 DEPred=-3.34D-04 R= 4.77D-01 Trust test= 4.77D-01 RLast= 6.56D-01 DXMaxT set to 2.71D+00 ITU= 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00118 0.00958 0.01026 0.01200 0.01292 Eigenvalues --- 0.01361 0.01408 0.01547 0.01854 0.02151 Eigenvalues --- 0.02581 0.02658 0.03253 0.03739 0.03857 Eigenvalues --- 0.04687 0.04896 0.05293 0.05434 0.06031 Eigenvalues --- 0.06482 0.06673 0.06847 0.07394 0.08019 Eigenvalues --- 0.08702 0.10429 0.10713 0.11647 0.11734 Eigenvalues --- 0.12400 0.13734 0.16757 0.17147 0.18409 Eigenvalues --- 0.19496 0.21502 0.21945 0.23092 0.24046 Eigenvalues --- 0.26037 0.27693 0.28675 0.29984 0.31757 Eigenvalues --- 0.32358 0.32774 0.33351 0.33911 0.34635 Eigenvalues --- 0.35461 0.35843 0.35895 0.35934 0.38722 Eigenvalues --- 0.40991 0.50505 0.52650 0.54769 0.93492 Eigenvalues --- 0.946401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.24163480D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.56223 0.87734 -0.43957 Iteration 1 RMS(Cart)= 0.01220097 RMS(Int)= 0.00010012 Iteration 2 RMS(Cart)= 0.00011527 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005578 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78239 -0.00086 -0.00205 -0.00243 -0.00448 2.77791 R2 2.66379 -0.00023 0.00136 -0.00150 -0.00016 2.66364 R3 2.27110 -0.00007 0.00012 0.00004 0.00016 2.27126 R4 2.66522 -0.00046 -0.00185 0.00038 -0.00147 2.66376 R5 2.03453 0.00390 0.00749 0.00092 0.00842 2.04294 R6 4.42107 -0.00505 0.00000 0.00000 0.00000 4.42107 R7 2.81538 0.00044 0.00165 0.00078 0.00244 2.81782 R8 2.05350 -0.00208 -0.00854 0.00528 -0.00327 2.05022 R9 3.96984 -0.00529 0.00000 0.00000 0.00000 3.96984 R10 2.62774 0.00017 -0.00127 0.00184 0.00056 2.62830 R11 2.27095 0.00017 0.00025 -0.00022 0.00003 2.27098 R12 4.91421 -0.00250 0.01645 0.00132 0.01776 4.93196 R13 4.56717 -0.00065 -0.00569 0.01236 0.00666 4.57383 R14 2.94566 -0.00053 0.00095 -0.00376 -0.00279 2.94287 R15 2.87067 -0.00016 0.00326 -0.00221 0.00103 2.87170 R16 2.06809 0.00069 -0.00030 0.00211 0.00182 2.06990 R17 2.07348 0.00002 -0.00058 0.00045 -0.00014 2.07334 R18 2.85892 0.00000 0.00069 -0.00127 -0.00055 2.85838 R19 2.07549 0.00004 0.00025 0.00039 0.00064 2.07613 R20 2.06869 0.00016 -0.00040 0.00048 0.00009 2.06877 R21 2.64327 -0.00078 0.00037 0.00011 0.00050 2.64377 R22 2.05467 -0.00009 -0.00018 -0.00005 -0.00024 2.05444 R23 2.63013 0.00072 0.00317 -0.00254 0.00061 2.63075 R24 2.05392 0.00004 0.00002 -0.00011 -0.00009 2.05383 R25 2.66136 0.00126 0.00068 0.00245 0.00309 2.66444 R26 2.05322 -0.00005 -0.00002 0.00004 0.00002 2.05324 R27 2.05602 -0.00004 -0.00010 -0.00018 -0.00028 2.05575 A1 1.87364 0.00009 0.00027 -0.00061 -0.00032 1.87331 A2 2.29399 -0.00034 0.00051 -0.00058 -0.00008 2.29391 A3 2.11556 0.00026 -0.00077 0.00119 0.00041 2.11597 A4 1.88283 0.00060 0.00049 0.00258 0.00309 1.88591 A5 2.09309 0.00112 0.00584 0.00291 0.00868 2.10178 A6 2.22007 -0.00209 -0.01090 -0.00718 -0.01808 2.20199 A7 1.85954 -0.00056 0.00001 -0.00250 -0.00249 1.85705 A8 2.16575 0.00087 0.00557 0.00694 0.01249 2.17824 A9 2.05999 -0.00021 0.00133 -0.00189 -0.00060 2.05939 A10 1.88149 0.00012 0.00001 -0.00024 -0.00021 1.88128 A11 2.26862 0.00009 -0.00042 0.00117 0.00074 2.26936 A12 2.13293 -0.00023 0.00039 -0.00100 -0.00062 2.13231 A13 1.91148 -0.00029 -0.00060 0.00003 -0.00057 1.91091 A14 1.11828 -0.00131 -0.00722 -0.00058 -0.00781 1.11047 A15 1.05104 -0.00235 0.00232 -0.00525 -0.00300 1.04804 A16 1.96493 -0.00029 -0.00007 0.00253 0.00272 1.96765 A17 1.93712 0.00060 -0.00647 0.00499 -0.00151 1.93561 A18 1.91064 -0.00040 0.00281 -0.00271 -0.00004 1.91060 A19 1.93276 -0.00049 -0.00067 -0.00325 -0.00399 1.92877 A20 1.86357 0.00057 0.00329 0.00214 0.00540 1.86897 A21 1.84961 0.00003 0.00162 -0.00428 -0.00261 1.84700 A22 1.96019 0.00028 0.00175 -0.00179 0.00025 1.96043 A23 1.91148 -0.00015 -0.00211 0.00252 0.00033 1.91181 A24 1.94139 -0.00004 0.00080 -0.00024 0.00047 1.94186 A25 1.87480 -0.00028 -0.00337 -0.00187 -0.00536 1.86944 A26 1.92686 0.00004 0.00108 0.00187 0.00289 1.92975 A27 1.84422 0.00012 0.00161 -0.00043 0.00123 1.84545 A28 1.42712 -0.00175 -0.00352 -0.00962 -0.01315 1.41397 A29 2.14663 0.00077 -0.00041 -0.00484 -0.00518 2.14145 A30 1.49289 0.00054 0.00860 0.00549 0.01407 1.50696 A31 2.08249 0.00102 -0.00699 0.01039 0.00352 2.08601 A32 2.04327 -0.00029 0.00187 -0.00335 -0.00154 2.04173 A33 2.07871 -0.00060 0.00332 -0.00375 -0.00053 2.07818 A34 2.06948 -0.00094 -0.00022 -0.00257 -0.00273 2.06676 A35 2.09498 0.00048 0.00065 0.00131 0.00190 2.09688 A36 2.09527 0.00046 -0.00164 0.00389 0.00215 2.09742 A37 2.05489 0.00028 0.00135 0.00240 0.00376 2.05864 A38 2.09893 -0.00013 -0.00064 -0.00101 -0.00166 2.09727 A39 2.09787 -0.00012 -0.00033 -0.00104 -0.00138 2.09649 A40 1.54223 -0.00087 -0.00023 0.00085 0.00066 1.54289 A41 2.22388 0.00076 0.00195 0.00431 0.00621 2.23009 A42 1.42841 -0.00014 -0.00607 0.00284 -0.00325 1.42516 A43 2.05639 0.00013 0.00261 -0.00487 -0.00217 2.05423 A44 2.02523 -0.00035 -0.00154 -0.00044 -0.00206 2.02317 A45 2.05612 0.00027 0.00071 0.00094 0.00164 2.05776 D1 0.07731 0.00012 0.00533 -0.00446 0.00086 0.07817 D2 2.81285 -0.00124 -0.00765 -0.01005 -0.01769 2.79516 D3 -3.06751 0.00050 0.00540 -0.00232 0.00306 -3.06445 D4 -0.33197 -0.00086 -0.00759 -0.00791 -0.01549 -0.34746 D5 -0.15614 -0.00017 -0.00176 -0.00047 -0.00222 -0.15836 D6 2.98828 -0.00050 -0.00182 -0.00234 -0.00416 2.98413 D7 0.02466 0.00001 -0.00659 0.00735 0.00077 0.02543 D8 2.51108 -0.00002 0.00360 0.00965 0.01326 2.52434 D9 -2.67270 0.00045 0.00198 0.01015 0.01214 -2.66055 D10 -0.18627 0.00042 0.01217 0.01245 0.02464 -0.16163 D11 1.74436 -0.00199 -0.00934 -0.00375 -0.01307 1.73129 D12 -1.88872 -0.00273 -0.02084 -0.00734 -0.02811 -1.91683 D13 -0.11996 -0.00012 0.00556 -0.00768 -0.00212 -0.12209 D14 3.04020 0.00034 0.00641 -0.00390 0.00250 3.04270 D15 -2.65304 -0.00058 -0.00572 -0.01374 -0.01947 -2.67251 D16 0.50712 -0.00012 -0.00487 -0.00997 -0.01484 0.49228 D17 2.05085 0.00039 -0.01623 -0.00192 -0.01813 2.03272 D18 -1.81380 0.00031 -0.00518 0.00096 -0.00416 -1.81796 D19 0.17177 0.00018 -0.00240 0.00512 0.00272 0.17449 D20 -2.98664 -0.00023 -0.00318 0.00173 -0.00145 -2.98809 D21 2.06224 -0.00054 0.01291 -0.00499 0.00804 2.07028 D22 -0.02748 -0.00077 0.02362 -0.01017 0.01342 -0.01406 D23 -2.15800 -0.00065 0.01368 -0.00796 0.00564 -2.15237 D24 -1.98009 -0.00031 0.01035 -0.00393 0.00633 -1.97376 D25 0.19241 -0.00055 0.01466 -0.00762 0.00707 0.19949 D26 2.26809 -0.00013 0.01124 -0.00304 0.00820 2.27629 D27 0.03105 0.00039 -0.03842 0.03489 -0.00346 0.02760 D28 2.11252 0.00012 -0.04293 0.03308 -0.00980 2.10272 D29 -2.13857 0.00016 -0.04178 0.03395 -0.00781 -2.14639 D30 2.20875 -0.00001 -0.04426 0.03636 -0.00784 2.20091 D31 -1.99297 -0.00028 -0.04877 0.03456 -0.01418 -2.00715 D32 0.03913 -0.00024 -0.04762 0.03543 -0.01219 0.02693 D33 -2.03878 0.00013 -0.04439 0.03242 -0.01193 -2.05071 D34 0.04269 -0.00014 -0.04891 0.03062 -0.01827 0.02442 D35 2.07478 -0.00010 -0.04775 0.03149 -0.01629 2.05849 D36 1.64404 0.00067 0.03133 -0.01704 0.01433 1.65836 D37 -0.66402 0.00029 0.02792 -0.02071 0.00729 -0.65673 D38 3.04202 0.00012 0.02459 -0.01339 0.01126 3.05328 D39 -0.53605 0.00048 0.04039 -0.02302 0.01735 -0.51870 D40 -2.84411 0.00009 0.03698 -0.02668 0.01032 -2.83379 D41 0.86193 -0.00008 0.03365 -0.01936 0.01429 0.87622 D42 -2.54195 0.00038 0.03693 -0.01749 0.01947 -2.52247 D43 1.43318 -0.00001 0.03352 -0.02115 0.01244 1.44562 D44 -1.14397 -0.00018 0.03019 -0.01384 0.01641 -1.12756 D45 -1.55319 -0.00027 0.03376 -0.02213 0.01165 -1.54154 D46 0.59970 -0.00018 0.03002 -0.03128 -0.00127 0.59843 D47 -2.96101 -0.00001 0.02628 -0.02399 0.00226 -2.95876 D48 2.62719 -0.00007 0.03754 -0.02293 0.01462 2.64181 D49 -1.50310 0.00001 0.03380 -0.03208 0.00170 -1.50140 D50 1.21937 0.00019 0.03006 -0.02479 0.00523 1.22460 D51 0.62446 -0.00009 0.03695 -0.02236 0.01465 0.63911 D52 2.77735 0.00000 0.03320 -0.03150 0.00173 2.77908 D53 -0.78336 0.00018 0.02947 -0.02422 0.00526 -0.77811 D54 1.10917 -0.00060 -0.01587 0.00497 -0.01097 1.09820 D55 -1.80164 -0.00070 -0.00939 -0.00831 -0.01773 -1.81937 D56 -0.63124 0.00051 -0.00566 0.01364 0.00790 -0.62334 D57 2.74114 0.00041 0.00083 0.00036 0.00114 2.74228 D58 2.93800 0.00024 -0.00143 0.00601 0.00451 2.94252 D59 0.02719 0.00015 0.00506 -0.00727 -0.00225 0.02495 D60 -0.04202 -0.00016 -0.00671 -0.00045 -0.00721 -0.04924 D61 -2.91719 -0.00026 -0.00827 -0.00177 -0.01002 -2.92721 D62 2.86874 -0.00006 -0.01287 0.01248 -0.00048 2.86826 D63 -0.00642 -0.00016 -0.01443 0.01116 -0.00329 -0.00971 D64 -1.23857 0.00030 -0.00748 0.00163 -0.00582 -1.24439 D65 0.70382 -0.00024 -0.00340 0.00165 -0.00166 0.70216 D66 -3.01227 -0.00027 -0.00074 -0.00629 -0.00694 -3.01920 D67 1.63676 0.00040 -0.00597 0.00295 -0.00306 1.63370 D68 -2.70403 -0.00014 -0.00189 0.00298 0.00110 -2.70293 D69 -0.13693 -0.00017 0.00077 -0.00497 -0.00418 -0.14111 Item Value Threshold Converged? Maximum Force 0.003492 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.063366 0.001800 NO RMS Displacement 0.012250 0.001200 NO Predicted change in Energy=-1.697990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453382 0.884797 0.580884 2 6 0 0.682840 0.103292 -0.397091 3 6 0 -0.682462 0.405727 -0.219728 4 6 0 -0.750471 1.422847 0.868525 5 8 0 0.527776 1.564734 1.398030 6 1 0 1.146739 -0.239723 -1.311348 7 1 0 -1.412261 0.466794 -1.020192 8 8 0 -1.691333 2.037397 1.294331 9 8 0 2.637568 1.001051 0.750423 10 6 0 -1.368869 -2.276144 -0.359390 11 6 0 0.129708 -2.695800 -0.417131 12 6 0 0.966351 -1.983320 0.622255 13 6 0 0.405398 -1.676507 1.866625 14 6 0 -0.938176 -1.315503 1.916759 15 6 0 -1.642969 -1.220943 0.699252 16 1 0 0.217485 -3.773000 -0.219795 17 1 0 0.546667 -2.542289 -1.417656 18 1 0 -1.717312 -1.935259 -1.340292 19 1 0 -1.983975 -3.149890 -0.110420 20 1 0 1.046234 -1.517908 2.729988 21 1 0 -1.353620 -0.882056 2.822340 22 1 0 -2.656804 -0.827514 0.727173 23 1 0 2.045771 -2.082944 0.539515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470006 0.000000 3 C 2.330732 1.409601 0.000000 4 C 2.286745 2.323228 1.491124 0.000000 5 O 1.409535 2.319982 2.329187 1.390836 0.000000 6 H 2.222412 1.081078 2.225807 3.333976 3.313595 7 H 3.309090 2.215815 1.084932 2.217939 3.288923 8 O 3.424431 3.498338 2.443879 1.201751 2.271257 9 O 1.201896 2.437974 3.509729 3.416236 2.277796 10 C 4.340595 3.142077 2.771839 3.946229 4.630133 11 C 3.945734 2.853292 3.212173 4.403507 4.648162 12 C 2.909468 2.339529 3.022427 3.822316 3.658259 13 C 3.051505 2.892935 3.141975 3.455174 3.277224 14 C 3.513606 3.161419 2.755467 2.938126 3.273202 15 C 3.746404 2.892224 2.100751 2.795502 3.600058 16 H 4.885039 3.908150 4.274537 5.396129 5.586147 17 H 4.069547 2.838873 3.411244 4.757257 4.979566 18 H 4.657996 3.287256 2.794064 4.134069 4.978833 19 H 5.345280 4.216311 3.787915 4.836299 5.550855 20 H 3.249217 3.541040 3.922956 3.916789 3.397880 21 H 4.003144 3.934822 3.370908 3.081194 3.399278 22 H 4.455001 3.644666 2.513072 2.952661 4.039115 23 H 3.026570 2.741248 3.770039 4.496420 4.043131 6 7 8 9 10 6 H 0.000000 7 H 2.670659 0.000000 8 O 4.475433 2.810995 0.000000 9 O 2.830723 4.452147 4.484332 0.000000 10 C 3.373651 2.821745 4.630920 5.293697 0.000000 11 C 2.804691 3.569782 5.352425 4.617277 1.557299 12 C 2.609883 3.789259 4.866328 3.422845 2.550025 13 C 3.565593 4.028813 4.303126 3.660302 2.909078 14 C 3.990595 3.467998 3.492363 4.417318 2.507824 15 C 3.576001 2.420365 3.312588 4.823160 1.519639 16 H 3.813011 4.612218 6.300547 5.439641 2.185540 17 H 2.381848 3.612471 5.773824 4.650558 2.204549 18 H 3.328434 2.442412 4.766960 5.653139 1.095346 19 H 4.439896 3.772922 5.382092 6.271365 1.097166 20 H 4.239842 4.903782 4.711219 3.577174 3.993983 21 H 4.873579 4.072823 3.312412 4.875297 3.473776 22 H 4.355228 2.505475 3.075959 5.601300 2.222144 23 H 2.762502 4.570758 5.613636 3.147338 3.536259 11 12 13 14 15 11 C 0.000000 12 C 1.512588 0.000000 13 C 2.516050 1.399022 0.000000 14 C 2.914213 2.397696 1.392131 0.000000 15 C 2.562011 2.719504 2.401272 1.409964 0.000000 16 H 1.098639 2.114900 2.963739 3.455388 3.289215 17 H 1.094747 2.156344 3.399418 3.850725 3.319904 18 H 2.200485 3.325049 3.854500 3.405808 2.162294 19 H 2.183558 3.256090 3.433463 2.927136 2.119597 20 H 3.483074 2.159983 1.086839 2.154110 3.382882 21 H 3.998012 3.381631 2.153761 1.086530 2.169348 22 H 3.544654 3.804491 3.375829 2.146376 1.087854 23 H 2.227569 1.087160 2.148776 3.374864 3.791486 16 17 18 19 20 16 H 0.000000 17 H 1.748680 0.000000 18 H 2.894175 2.345223 0.000000 19 H 2.290558 2.912420 1.749006 0.000000 20 H 3.804403 4.301380 4.937464 4.462449 0.000000 21 H 4.481129 4.934069 4.309178 3.760519 2.484379 22 H 4.223053 4.219356 2.526688 2.558846 4.266193 23 H 2.602974 2.507754 4.209071 4.218962 2.473158 21 22 23 21 H 0.000000 22 H 2.467993 0.000000 23 H 4.267234 4.870886 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488735 1.174653 -0.224482 2 6 0 -0.371840 0.705738 -1.057298 3 6 0 -0.365568 -0.703514 -1.026543 4 6 0 -1.526310 -1.111426 -0.184084 5 8 0 -2.070395 0.039662 0.375730 6 1 0 0.018914 1.328286 -1.850062 7 1 0 -0.094265 -1.339946 -1.862262 8 8 0 -1.966804 -2.205335 0.047292 9 8 0 -1.916571 2.278272 -0.015828 10 6 0 2.377891 -0.754617 -0.634222 11 6 0 2.428100 0.797361 -0.515809 12 6 0 1.349177 1.339280 0.395327 13 6 0 0.952682 0.595976 1.512266 14 6 0 0.922485 -0.791896 1.407734 15 6 0 1.236146 -1.367619 0.159472 16 1 0 3.393921 1.102328 -0.090141 17 1 0 2.374323 1.272563 -1.500574 18 1 0 2.326023 -1.065025 -1.683384 19 1 0 3.309137 -1.181648 -0.241542 20 1 0 0.481664 1.090486 2.357737 21 1 0 0.435715 -1.386785 2.175660 22 1 0 1.100122 -2.440879 0.045299 23 1 0 1.200449 2.416216 0.397559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2275078 0.8478864 0.6470262 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7741142365 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683503563 A.U. after 12 cycles Convg = 0.8843D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106902 0.000641529 -0.000037451 2 6 -0.000169849 -0.006978875 0.002482016 3 6 -0.002298364 -0.004319986 0.003090903 4 6 -0.000327469 -0.000142346 -0.000111331 5 8 0.000011454 -0.000124061 0.000037973 6 1 0.000653119 -0.000106824 0.000038975 7 1 0.000684293 -0.000895587 0.000066646 8 8 0.000000076 0.000019107 -0.000042897 9 8 0.000073454 -0.000127541 0.000068352 10 6 -0.000620687 -0.000007007 -0.001194844 11 6 -0.000159468 0.000333722 0.000229827 12 6 -0.000747385 0.007323344 -0.002399244 13 6 0.000807879 -0.000632184 -0.000871495 14 6 -0.000615664 0.000419852 -0.000175552 15 6 0.002864821 0.004524877 -0.001269568 16 1 -0.000278553 -0.000045924 -0.000075595 17 1 0.000195342 -0.000005919 0.000115044 18 1 -0.000084584 0.000462298 -0.000033685 19 1 0.000067688 -0.000027326 0.000162598 20 1 -0.000026982 -0.000024608 -0.000043320 21 1 -0.000060038 -0.000069141 0.000011349 22 1 -0.000109587 -0.000190995 0.000011557 23 1 0.000033602 -0.000026406 -0.000060258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323344 RMS 0.001641020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005219975 RMS 0.000715110 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -1.35D-04 DEPred=-1.70D-04 R= 7.97D-01 SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.5585D+00 3.0266D-01 Trust test= 7.97D-01 RLast= 1.01D-01 DXMaxT set to 2.71D+00 ITU= 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 0 Eigenvalues --- 0.00127 0.00961 0.01031 0.01241 0.01295 Eigenvalues --- 0.01357 0.01507 0.01539 0.01839 0.02146 Eigenvalues --- 0.02588 0.02860 0.03418 0.03732 0.03859 Eigenvalues --- 0.04699 0.04917 0.05397 0.05466 0.06018 Eigenvalues --- 0.06387 0.06705 0.06866 0.07420 0.08072 Eigenvalues --- 0.08960 0.10478 0.10869 0.11706 0.11749 Eigenvalues --- 0.12321 0.13630 0.16613 0.17640 0.18765 Eigenvalues --- 0.19471 0.21487 0.22384 0.22995 0.23993 Eigenvalues --- 0.25820 0.27695 0.28543 0.29645 0.31367 Eigenvalues --- 0.32342 0.32844 0.33376 0.33891 0.34586 Eigenvalues --- 0.35483 0.35846 0.35896 0.36006 0.38776 Eigenvalues --- 0.41384 0.50389 0.52086 0.54689 0.93508 Eigenvalues --- 0.946591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.31202188D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70072 0.18370 0.25026 -0.13468 Iteration 1 RMS(Cart)= 0.00387873 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00001292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001292 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77791 0.00035 0.00078 0.00032 0.00110 2.77901 R2 2.66364 0.00010 0.00042 -0.00068 -0.00026 2.66337 R3 2.27126 0.00007 -0.00002 -0.00003 -0.00004 2.27121 R4 2.66376 0.00006 -0.00009 -0.00148 -0.00156 2.66220 R5 2.04294 0.00038 -0.00047 0.00036 -0.00010 2.04284 R6 4.42107 -0.00522 0.00000 0.00000 0.00000 4.42107 R7 2.81782 -0.00027 -0.00032 -0.00063 -0.00094 2.81687 R8 2.05022 0.00011 -0.00147 -0.00278 -0.00426 2.04597 R9 3.96984 -0.00432 0.00000 0.00000 -0.00001 3.96984 R10 2.62830 0.00009 -0.00051 0.00077 0.00026 2.62856 R11 2.27098 -0.00001 0.00006 -0.00014 -0.00008 2.27090 R12 4.93196 -0.00184 -0.00077 -0.00992 -0.01070 4.92127 R13 4.57383 -0.00192 -0.00325 -0.00008 -0.00330 4.57052 R14 2.94287 0.00001 0.00118 -0.00089 0.00029 2.94316 R15 2.87170 -0.00009 0.00054 0.00200 0.00253 2.87423 R16 2.06990 0.00020 -0.00074 0.00062 -0.00013 2.06978 R17 2.07334 0.00002 -0.00012 0.00005 -0.00007 2.07327 R18 2.85838 0.00023 0.00037 0.00127 0.00164 2.86002 R19 2.07613 0.00001 -0.00012 0.00016 0.00004 2.07616 R20 2.06877 -0.00004 -0.00013 0.00014 0.00001 2.06878 R21 2.64377 -0.00088 0.00001 -0.00114 -0.00112 2.64265 R22 2.05444 0.00004 0.00002 -0.00002 0.00000 2.05443 R23 2.63075 0.00026 0.00067 0.00127 0.00195 2.63269 R24 2.05383 -0.00005 0.00004 -0.00013 -0.00009 2.05374 R25 2.66444 -0.00065 -0.00071 -0.00082 -0.00155 2.66290 R26 2.05324 0.00001 -0.00001 -0.00004 -0.00005 2.05319 R27 2.05575 0.00003 0.00005 -0.00005 0.00001 2.05576 A1 1.87331 -0.00001 0.00017 -0.00011 0.00006 1.87337 A2 2.29391 -0.00005 0.00018 -0.00047 -0.00029 2.29361 A3 2.11597 0.00005 -0.00034 0.00057 0.00023 2.11619 A4 1.88591 -0.00029 -0.00080 -0.00005 -0.00085 1.88507 A5 2.10178 0.00012 -0.00109 -0.00018 -0.00130 2.10048 A6 2.20199 -0.00004 0.00247 0.00209 0.00457 2.20656 A7 1.85705 0.00033 0.00078 0.00056 0.00134 1.85839 A8 2.17824 -0.00079 -0.00224 -0.00128 -0.00352 2.17472 A9 2.05939 0.00021 0.00065 0.00065 0.00129 2.06068 A10 1.88128 -0.00011 0.00004 -0.00059 -0.00054 1.88074 A11 2.26936 0.00002 -0.00032 0.00083 0.00051 2.26987 A12 2.13231 0.00009 0.00030 -0.00026 0.00004 2.13235 A13 1.91091 0.00004 0.00001 -0.00012 -0.00010 1.91081 A14 1.11047 -0.00173 0.00034 0.00443 0.00477 1.11524 A15 1.04804 -0.00127 0.00140 -0.00005 0.00132 1.04936 A16 1.96765 -0.00058 -0.00082 -0.00243 -0.00324 1.96441 A17 1.93561 0.00040 -0.00138 0.00305 0.00167 1.93728 A18 1.91060 0.00007 0.00078 -0.00210 -0.00134 1.90926 A19 1.92877 0.00004 0.00116 0.00004 0.00120 1.92997 A20 1.86897 0.00007 -0.00090 0.00009 -0.00080 1.86816 A21 1.84700 0.00003 0.00130 0.00145 0.00275 1.84976 A22 1.96043 0.00011 0.00044 0.00249 0.00297 1.96340 A23 1.91181 -0.00039 -0.00072 -0.00341 -0.00413 1.90768 A24 1.94186 0.00029 0.00009 0.00247 0.00255 1.94441 A25 1.86944 0.00033 0.00076 -0.00014 0.00060 1.87004 A26 1.92975 -0.00037 -0.00063 -0.00174 -0.00238 1.92737 A27 1.84545 0.00002 0.00004 0.00002 0.00007 1.84553 A28 1.41397 -0.00061 0.00326 -0.00202 0.00123 1.41521 A29 2.14145 0.00073 0.00123 0.00063 0.00185 2.14330 A30 1.50696 -0.00013 -0.00212 -0.00007 -0.00219 1.50477 A31 2.08601 0.00016 -0.00292 0.00189 -0.00100 2.08500 A32 2.04173 0.00004 0.00104 -0.00097 0.00006 2.04179 A33 2.07818 -0.00019 0.00106 -0.00047 0.00057 2.07875 A34 2.06676 0.00012 0.00086 -0.00088 -0.00001 2.06674 A35 2.09688 -0.00010 -0.00048 0.00069 0.00022 2.09709 A36 2.09742 -0.00002 -0.00116 0.00063 -0.00055 2.09687 A37 2.05864 -0.00042 -0.00082 0.00111 0.00027 2.05891 A38 2.09727 0.00019 0.00033 0.00001 0.00034 2.09761 A39 2.09649 0.00023 0.00038 0.00009 0.00047 2.09696 A40 1.54289 -0.00112 -0.00014 -0.00666 -0.00679 1.53610 A41 2.23009 0.00026 -0.00134 -0.00050 -0.00186 2.22822 A42 1.42516 0.00037 -0.00060 0.00343 0.00283 1.42800 A43 2.05423 0.00086 0.00124 0.00278 0.00403 2.05826 A44 2.02317 -0.00047 0.00026 -0.00167 -0.00142 2.02175 A45 2.05776 -0.00025 -0.00032 0.00065 0.00034 2.05810 D1 0.07817 0.00012 0.00111 -0.00100 0.00010 0.07827 D2 2.79516 -0.00032 0.00298 0.00351 0.00651 2.80166 D3 -3.06445 0.00005 0.00044 -0.00242 -0.00198 -3.06643 D4 -0.34746 -0.00039 0.00231 0.00209 0.00442 -0.34303 D5 -0.15836 -0.00019 0.00022 -0.00062 -0.00039 -0.15875 D6 2.98413 -0.00013 0.00081 0.00063 0.00144 2.98557 D7 0.02543 -0.00001 -0.00192 0.00216 0.00024 0.02567 D8 2.52434 -0.00024 -0.00268 0.00243 -0.00026 2.52409 D9 -2.66055 0.00042 -0.00281 -0.00193 -0.00471 -2.66526 D10 -0.16163 0.00019 -0.00357 -0.00167 -0.00521 -0.16684 D11 1.73129 -0.00037 0.00144 -0.00030 0.00117 1.73246 D12 -1.91683 -0.00095 0.00263 0.00438 0.00704 -1.90979 D13 -0.12209 -0.00010 0.00207 -0.00253 -0.00046 -0.12255 D14 3.04270 -0.00023 0.00094 -0.00129 -0.00034 3.04236 D15 -2.67251 0.00055 0.00405 -0.00194 0.00208 -2.67042 D16 0.49228 0.00042 0.00293 -0.00070 0.00221 0.49449 D17 2.03272 0.00129 0.00120 0.00201 0.00321 2.03593 D18 -1.81796 0.00102 0.00023 0.00216 0.00239 -1.81557 D19 0.17449 0.00017 -0.00144 0.00192 0.00047 0.17496 D20 -2.98809 0.00029 -0.00043 0.00081 0.00037 -2.98772 D21 2.07028 -0.00037 0.00054 -0.00627 -0.00572 2.06455 D22 -0.01406 -0.00030 0.00166 -0.00735 -0.00566 -0.01972 D23 -2.15237 -0.00020 0.00155 -0.00693 -0.00539 -2.15776 D24 -1.97376 -0.00028 0.00041 -0.00610 -0.00571 -1.97947 D25 0.19949 -0.00001 0.00130 -0.00871 -0.00739 0.19209 D26 2.27629 0.00004 0.00005 -0.00523 -0.00517 2.27111 D27 0.02760 -0.00029 -0.00836 0.00496 -0.00338 0.02422 D28 2.10272 -0.00007 -0.00761 0.00408 -0.00351 2.09921 D29 -2.14639 -0.00011 -0.00794 0.00348 -0.00445 -2.15083 D30 2.20091 -0.00038 -0.00848 0.00553 -0.00294 2.19797 D31 -2.00715 -0.00015 -0.00773 0.00465 -0.00307 -2.01022 D32 0.02693 -0.00020 -0.00806 0.00405 -0.00401 0.02292 D33 -2.05071 -0.00006 -0.00724 0.00781 0.00058 -2.05013 D34 0.02442 0.00017 -0.00649 0.00694 0.00045 0.02487 D35 2.05849 0.00012 -0.00682 0.00634 -0.00048 2.05801 D36 1.65836 0.00014 0.00338 -0.00342 -0.00006 1.65830 D37 -0.65673 0.00022 0.00454 0.00053 0.00509 -0.65164 D38 3.05328 0.00006 0.00260 -0.00272 -0.00011 3.05317 D39 -0.51870 0.00003 0.00490 -0.00565 -0.00077 -0.51947 D40 -2.83379 0.00010 0.00607 -0.00170 0.00438 -2.82941 D41 0.87622 -0.00006 0.00413 -0.00495 -0.00082 0.87540 D42 -2.52247 -0.00007 0.00325 -0.00744 -0.00419 -2.52667 D43 1.44562 0.00000 0.00442 -0.00348 0.00095 1.44657 D44 -1.12756 -0.00015 0.00247 -0.00673 -0.00425 -1.13180 D45 -1.54154 -0.00054 0.00502 -0.00670 -0.00168 -1.54323 D46 0.59843 -0.00001 0.00778 -0.00680 0.00100 0.59943 D47 -2.95876 -0.00005 0.00594 -0.00577 0.00018 -2.95858 D48 2.64181 -0.00034 0.00514 -0.00389 0.00125 2.64307 D49 -1.50140 0.00019 0.00791 -0.00398 0.00393 -1.49746 D50 1.22460 0.00015 0.00607 -0.00295 0.00312 1.22771 D51 0.63911 -0.00036 0.00499 -0.00294 0.00205 0.64116 D52 2.77908 0.00017 0.00776 -0.00304 0.00473 2.78382 D53 -0.77811 0.00013 0.00592 -0.00200 0.00392 -0.77419 D54 1.09820 -0.00011 -0.00073 0.00179 0.00104 1.09925 D55 -1.81937 -0.00007 0.00334 -0.00050 0.00282 -1.81654 D56 -0.62334 0.00011 -0.00387 0.00274 -0.00114 -0.62448 D57 2.74228 0.00016 0.00020 0.00045 0.00064 2.74291 D58 2.94252 0.00009 -0.00196 0.00179 -0.00018 2.94234 D59 0.02495 0.00014 0.00211 -0.00050 0.00160 0.02655 D60 -0.04924 0.00019 0.00059 0.00418 0.00475 -0.04449 D61 -2.92721 0.00018 0.00103 -0.00089 0.00015 -2.92707 D62 2.86826 0.00013 -0.00338 0.00648 0.00307 2.87133 D63 -0.00971 0.00012 -0.00294 0.00141 -0.00153 -0.01125 D64 -1.24439 0.00049 -0.00019 0.00278 0.00260 -1.24179 D65 0.70216 -0.00011 -0.00027 -0.00500 -0.00526 0.69690 D66 -3.01920 -0.00001 0.00191 -0.00243 -0.00049 -3.01969 D67 1.63370 0.00050 -0.00064 0.00783 0.00718 1.64089 D68 -2.70293 -0.00010 -0.00072 0.00005 -0.00068 -2.70360 D69 -0.14111 0.00000 0.00146 0.00263 0.00410 -0.13701 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.014836 0.001800 NO RMS Displacement 0.003877 0.001200 NO Predicted change in Energy=-3.111231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452875 0.889822 0.581087 2 6 0 0.685240 0.103800 -0.396429 3 6 0 -0.680122 0.402271 -0.219370 4 6 0 -0.752898 1.420724 0.866640 5 8 0 0.524657 1.567602 1.396821 6 1 0 1.153603 -0.243388 -1.306765 7 1 0 -1.405959 0.459264 -1.020686 8 8 0 -1.696026 2.032847 1.290813 9 8 0 2.636581 1.008902 0.751847 10 6 0 -1.371730 -2.274270 -0.361527 11 6 0 0.126964 -2.694271 -0.417848 12 6 0 0.966885 -1.983757 0.621505 13 6 0 0.407516 -1.678233 1.866241 14 6 0 -0.936259 -1.314220 1.917833 15 6 0 -1.642947 -1.221541 0.702229 16 1 0 0.209843 -3.771759 -0.219857 17 1 0 0.547083 -2.542790 -1.417365 18 1 0 -1.719990 -1.930188 -1.341300 19 1 0 -1.985962 -3.148575 -0.112527 20 1 0 1.049041 -1.520948 2.729273 21 1 0 -1.350576 -0.881462 2.824227 22 1 0 -2.656151 -0.826530 0.730885 23 1 0 2.045999 -2.085460 0.537333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470589 0.000000 3 C 2.329831 1.408775 0.000000 4 C 2.286664 2.323332 1.490624 0.000000 5 O 1.409396 2.320399 2.328425 1.390975 0.000000 6 H 2.222097 1.081025 2.227521 3.335821 3.314308 7 H 3.305146 2.211145 1.082680 2.216505 3.286340 8 O 3.424294 3.498347 2.443664 1.201710 2.271370 9 O 1.201873 2.438336 3.508815 3.416335 2.277797 10 C 4.344927 3.144449 2.768105 3.942630 4.631204 11 C 3.949890 2.853302 3.206143 4.399687 4.649166 12 C 2.914666 2.339531 3.018746 3.822072 3.661807 13 C 3.056027 2.893518 3.140258 3.456775 3.281695 14 C 3.514634 3.161621 2.753105 2.935736 3.272709 15 C 3.749219 2.895519 2.100748 2.792988 3.600039 16 H 4.890499 3.908598 4.267852 5.391588 5.587623 17 H 4.073953 2.840042 3.408021 4.755636 4.981513 18 H 4.659946 3.288619 2.789340 4.127817 4.976975 19 H 5.349332 4.218277 3.784857 4.832981 5.551906 20 H 3.254167 3.541493 3.922151 3.920436 3.404343 21 H 4.003556 3.935468 3.370602 3.080491 3.398808 22 H 4.455603 3.647086 2.513489 2.948041 4.036443 23 H 3.034142 2.741612 3.767378 4.498399 4.049452 6 7 8 9 10 6 H 0.000000 7 H 2.669628 0.000000 8 O 4.477615 2.811286 0.000000 9 O 2.829371 4.448157 4.484465 0.000000 10 C 3.375686 2.812094 4.624571 5.299564 0.000000 11 C 2.801961 3.557815 5.346817 4.623836 1.557452 12 C 2.604222 3.780943 4.865405 3.429414 2.553403 13 C 3.561375 4.023920 4.304430 3.664874 2.912718 14 C 3.989015 3.464212 3.489019 4.418327 2.511337 15 C 3.579599 2.418617 3.307611 4.826148 1.520978 16 H 3.810702 4.599315 6.293481 5.448669 2.182639 17 H 2.380619 3.603340 5.770808 4.656823 2.206522 18 H 3.332270 2.431232 4.757545 5.656786 1.095278 19 H 4.441079 3.765324 5.375924 6.276915 1.097129 20 H 4.234701 4.900047 4.715296 3.581989 3.997583 21 H 4.872693 4.072342 3.311176 4.875003 3.476980 22 H 4.359621 2.506840 3.067799 5.601987 2.222399 23 H 2.755050 4.562791 5.615241 3.157512 3.538992 11 12 13 14 15 11 C 0.000000 12 C 1.513457 0.000000 13 C 2.515572 1.398429 0.000000 14 C 2.913827 2.398062 1.393161 0.000000 15 C 2.560487 2.720057 2.401643 1.409146 0.000000 16 H 1.098658 2.116118 2.962049 3.452936 3.284309 17 H 1.094752 2.155399 3.398383 3.851394 3.321839 18 H 2.201779 3.327878 3.857212 3.408167 2.164285 19 H 2.182675 3.258053 3.436010 2.930716 2.120129 20 H 3.482999 2.159543 1.086792 2.154667 3.383098 21 H 3.997555 3.381961 2.154870 1.086502 2.168873 22 H 3.543130 3.804934 3.376460 2.145860 1.087859 23 H 2.228389 1.087160 2.148594 3.375567 3.792344 16 17 18 19 20 16 H 0.000000 17 H 1.748748 0.000000 18 H 2.893661 2.349615 0.000000 19 H 2.285046 2.913056 1.750741 0.000000 20 H 3.803652 4.300085 4.940099 4.465001 0.000000 21 H 4.478300 4.934797 4.311370 3.764046 2.485180 22 H 4.218081 4.221521 2.527530 2.559764 4.266640 23 H 2.605458 2.505343 4.211419 4.220099 2.473297 21 22 23 21 H 0.000000 22 H 2.467716 0.000000 23 H 4.268046 4.871610 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495595 1.170540 -0.224894 2 6 0 -0.374413 0.707535 -1.056284 3 6 0 -0.361356 -0.700824 -1.024650 4 6 0 -1.520735 -1.115630 -0.184569 5 8 0 -2.071797 0.032591 0.374656 6 1 0 0.016995 1.335554 -1.844324 7 1 0 -0.085843 -1.332047 -1.860022 8 8 0 -1.955725 -2.211871 0.045964 9 8 0 -1.928487 2.272085 -0.015842 10 6 0 2.378963 -0.752093 -0.636807 11 6 0 2.425994 0.800056 -0.517316 12 6 0 1.347234 1.343568 0.394509 13 6 0 0.953317 0.601497 1.512438 14 6 0 0.922895 -0.787488 1.409025 15 6 0 1.239350 -1.364470 0.162976 16 1 0 3.392610 1.102388 -0.091523 17 1 0 2.371973 1.278318 -1.500590 18 1 0 2.324200 -1.063527 -1.685446 19 1 0 3.311501 -1.176119 -0.244039 20 1 0 0.482610 1.096229 2.357892 21 1 0 0.437766 -1.382041 2.178209 22 1 0 1.103737 -2.437862 0.049512 23 1 0 1.198591 2.420517 0.395538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273760 0.8476526 0.6468870 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7374427282 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683537964 A.U. after 10 cycles Convg = 0.4268D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038801 0.000105357 0.000122290 2 6 0.000434787 -0.006934610 0.003154940 3 6 -0.001743232 -0.003970587 0.003245030 4 6 -0.000045925 0.000051759 -0.000111320 5 8 0.000031655 -0.000021860 0.000023171 6 1 0.000367875 0.000089213 -0.000153285 7 1 -0.000607152 -0.000764004 -0.000893155 8 8 -0.000035779 0.000018553 -0.000029843 9 8 0.000071461 -0.000022415 -0.000004493 10 6 -0.000014574 0.000433022 0.000150393 11 6 0.000179362 0.000064837 0.000129935 12 6 -0.001271036 0.006800461 -0.002486213 13 6 0.000241772 -0.000083489 -0.000562029 14 6 0.000083624 -0.000563460 -0.000116038 15 6 0.002537654 0.004495389 -0.002310898 16 1 0.000119460 0.000018552 -0.000066470 17 1 -0.000085789 -0.000019146 -0.000031589 18 1 -0.000140428 0.000435333 0.000067004 19 1 -0.000034150 0.000014490 -0.000071545 20 1 0.000000065 0.000031474 -0.000016058 21 1 -0.000040945 -0.000012804 -0.000030402 22 1 -0.000093123 -0.000092813 0.000077543 23 1 0.000005618 -0.000073250 -0.000086968 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934610 RMS 0.001600908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005119900 RMS 0.000684011 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -3.44D-05 DEPred=-3.11D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 3.42D-02 DXNew= 4.5585D+00 1.0251D-01 Trust test= 1.11D+00 RLast= 3.42D-02 DXMaxT set to 2.71D+00 ITU= 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00127 0.00924 0.01016 0.01187 0.01276 Eigenvalues --- 0.01340 0.01460 0.01650 0.01781 0.02279 Eigenvalues --- 0.02584 0.02758 0.03348 0.03711 0.03869 Eigenvalues --- 0.04716 0.04919 0.05381 0.05449 0.06025 Eigenvalues --- 0.06366 0.06725 0.06792 0.07361 0.08190 Eigenvalues --- 0.09321 0.10214 0.10963 0.11308 0.11734 Eigenvalues --- 0.11843 0.13524 0.15774 0.17263 0.19020 Eigenvalues --- 0.19767 0.21461 0.22120 0.22825 0.23987 Eigenvalues --- 0.26088 0.28426 0.28721 0.29925 0.31455 Eigenvalues --- 0.32366 0.32955 0.33421 0.33883 0.34811 Eigenvalues --- 0.35547 0.35851 0.35963 0.36154 0.39687 Eigenvalues --- 0.41231 0.49984 0.51886 0.54703 0.93508 Eigenvalues --- 0.946531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.34769856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34702 -0.24882 -0.04058 -0.12132 0.06371 Iteration 1 RMS(Cart)= 0.00736302 RMS(Int)= 0.00003287 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001289 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77901 0.00012 0.00022 0.00084 0.00106 2.78007 R2 2.66337 0.00005 -0.00029 -0.00035 -0.00064 2.66273 R3 2.27121 0.00007 -0.00001 0.00000 -0.00001 2.27120 R4 2.66220 0.00031 -0.00043 -0.00056 -0.00098 2.66121 R5 2.04284 0.00040 -0.00022 0.00031 0.00010 2.04294 R6 4.42107 -0.00512 0.00000 0.00000 0.00000 4.42107 R7 2.81687 -0.00007 -0.00030 -0.00086 -0.00116 2.81571 R8 2.04597 0.00132 -0.00061 0.00116 0.00055 2.04652 R9 3.96984 -0.00426 0.00000 0.00000 0.00000 3.96984 R10 2.62856 0.00012 0.00031 0.00077 0.00109 2.62965 R11 2.27090 0.00003 -0.00006 -0.00006 -0.00012 2.27078 R12 4.92127 -0.00186 -0.00420 -0.00520 -0.00938 4.91189 R13 4.57052 -0.00149 0.00018 -0.00251 -0.00231 4.56821 R14 2.94316 0.00004 -0.00033 -0.00009 -0.00043 2.94273 R15 2.87423 -0.00077 0.00056 0.00063 0.00118 2.87541 R16 2.06978 0.00012 0.00021 -0.00082 -0.00061 2.06917 R17 2.07327 -0.00001 0.00004 0.00001 0.00005 2.07332 R18 2.86002 -0.00013 0.00042 0.00014 0.00055 2.86057 R19 2.07616 -0.00002 0.00004 -0.00011 -0.00007 2.07610 R20 2.06878 -0.00001 0.00006 0.00005 0.00011 2.06889 R21 2.64265 -0.00072 -0.00041 -0.00033 -0.00074 2.64191 R22 2.05443 0.00002 0.00000 0.00006 0.00006 2.05449 R23 2.63269 -0.00035 0.00031 0.00029 0.00061 2.63331 R24 2.05374 -0.00001 -0.00004 0.00005 0.00000 2.05374 R25 2.66290 -0.00031 -0.00033 -0.00074 -0.00108 2.66182 R26 2.05319 -0.00001 -0.00001 0.00009 0.00007 2.05327 R27 2.05576 0.00005 -0.00001 -0.00009 -0.00010 2.05566 A1 1.87337 -0.00003 -0.00005 0.00015 0.00010 1.87348 A2 2.29361 -0.00002 -0.00018 -0.00048 -0.00067 2.29295 A3 2.11619 0.00005 0.00023 0.00033 0.00055 2.11675 A4 1.88507 -0.00004 -0.00005 -0.00064 -0.00069 1.88437 A5 2.10048 0.00014 -0.00036 -0.00178 -0.00214 2.09834 A6 2.20656 -0.00032 0.00126 0.00263 0.00391 2.21046 A7 1.85839 -0.00001 0.00021 0.00088 0.00109 1.85947 A8 2.17472 -0.00047 -0.00073 -0.00352 -0.00423 2.17049 A9 2.06068 0.00031 0.00018 0.00537 0.00555 2.06623 A10 1.88074 0.00002 -0.00020 -0.00051 -0.00072 1.88002 A11 2.26987 -0.00006 0.00030 0.00050 0.00080 2.27067 A12 2.13235 0.00004 -0.00010 0.00001 -0.00009 2.13226 A13 1.91081 0.00003 -0.00001 -0.00006 -0.00007 1.91074 A14 1.11524 -0.00167 0.00187 0.00232 0.00418 1.11942 A15 1.04936 -0.00140 -0.00011 0.00113 0.00103 1.05039 A16 1.96441 -0.00009 -0.00085 0.00162 0.00074 1.96516 A17 1.93728 0.00031 0.00132 -0.00129 0.00003 1.93732 A18 1.90926 -0.00005 -0.00085 -0.00026 -0.00109 1.90817 A19 1.92997 -0.00023 0.00007 -0.00127 -0.00120 1.92877 A20 1.86816 0.00003 -0.00013 0.00108 0.00094 1.86911 A21 1.84976 0.00002 0.00046 0.00013 0.00058 1.85034 A22 1.96340 -0.00023 0.00081 0.00014 0.00091 1.96431 A23 1.90768 0.00001 -0.00110 0.00059 -0.00051 1.90718 A24 1.94441 0.00013 0.00082 -0.00119 -0.00037 1.94404 A25 1.87004 0.00013 0.00011 0.00085 0.00097 1.87101 A26 1.92737 0.00003 -0.00067 0.00016 -0.00050 1.92687 A27 1.84553 -0.00007 -0.00006 -0.00048 -0.00055 1.84498 A28 1.41521 -0.00047 -0.00048 0.00128 0.00079 1.41599 A29 2.14330 0.00059 0.00026 0.00047 0.00072 2.14402 A30 1.50477 -0.00019 -0.00045 -0.00329 -0.00373 1.50105 A31 2.08500 0.00024 0.00093 -0.00139 -0.00047 2.08453 A32 2.04179 -0.00012 -0.00040 0.00013 -0.00028 2.04151 A33 2.07875 -0.00012 -0.00030 0.00190 0.00161 2.08036 A34 2.06674 0.00000 -0.00027 0.00121 0.00092 2.06766 A35 2.09709 -0.00001 0.00020 -0.00013 0.00008 2.09717 A36 2.09687 0.00001 0.00026 -0.00150 -0.00122 2.09565 A37 2.05891 -0.00014 0.00030 0.00094 0.00122 2.06013 A38 2.09761 0.00007 0.00004 -0.00064 -0.00060 2.09700 A39 2.09696 0.00004 0.00005 -0.00053 -0.00046 2.09649 A40 1.53610 -0.00078 -0.00230 -0.00817 -0.01047 1.52563 A41 2.22822 0.00048 -0.00029 0.00616 0.00581 2.23403 A42 1.42800 0.00016 0.00145 0.00548 0.00694 1.43493 A43 2.05826 0.00032 0.00087 -0.00319 -0.00230 2.05596 A44 2.02175 -0.00013 -0.00051 0.00129 0.00079 2.02254 A45 2.05810 -0.00015 0.00019 0.00045 0.00060 2.05870 D1 0.07827 0.00003 -0.00057 -0.00210 -0.00266 0.07560 D2 2.80166 -0.00052 0.00162 -0.00090 0.00072 2.80239 D3 -3.06643 0.00017 -0.00108 -0.00385 -0.00493 -3.07136 D4 -0.34303 -0.00038 0.00111 -0.00265 -0.00154 -0.34458 D5 -0.15875 -0.00011 -0.00013 0.00042 0.00030 -0.15845 D6 2.98557 -0.00023 0.00032 0.00196 0.00229 2.98785 D7 0.02567 0.00005 0.00101 0.00288 0.00389 0.02955 D8 2.52409 -0.00006 0.00063 0.00928 0.00992 2.53400 D9 -2.66526 0.00050 -0.00080 0.00301 0.00220 -2.66307 D10 -0.16684 0.00039 -0.00118 0.00942 0.00823 -0.15862 D11 1.73246 -0.00046 0.00035 -0.00025 0.00012 1.73258 D12 -1.90979 -0.00102 0.00251 0.00005 0.00259 -1.90720 D13 -0.12255 -0.00011 -0.00109 -0.00263 -0.00371 -0.12627 D14 3.04236 -0.00016 -0.00072 -0.00287 -0.00357 3.03879 D15 -2.67042 0.00032 -0.00035 -0.00482 -0.00520 -2.67563 D16 0.49449 0.00027 0.00002 -0.00506 -0.00506 0.48943 D17 2.03593 0.00103 0.00145 -0.00211 -0.00070 2.03523 D18 -1.81557 0.00076 0.00099 0.00299 0.00395 -1.81162 D19 0.17496 0.00014 0.00074 0.00130 0.00204 0.17701 D20 -2.98772 0.00018 0.00041 0.00153 0.00193 -2.98579 D21 2.06455 -0.00008 -0.00275 -0.00773 -0.01049 2.05406 D22 -0.01972 -0.00018 -0.00358 -0.00698 -0.01057 -0.03029 D23 -2.15776 -0.00010 -0.00300 -0.00711 -0.01011 -2.16786 D24 -1.97947 0.00002 -0.00259 -0.00779 -0.01037 -1.98985 D25 0.19209 -0.00003 -0.00366 -0.01657 -0.02025 0.17184 D26 2.27111 0.00003 -0.00233 -0.00995 -0.01223 2.25888 D27 0.02422 -0.00007 0.00331 0.00172 0.00502 0.02924 D28 2.09921 -0.00005 0.00322 0.00326 0.00648 2.10569 D29 -2.15083 -0.00005 0.00295 0.00233 0.00528 -2.14555 D30 2.19797 -0.00020 0.00376 0.00027 0.00403 2.20199 D31 -2.01022 -0.00018 0.00368 0.00181 0.00548 -2.00474 D32 0.02292 -0.00018 0.00340 0.00088 0.00428 0.02720 D33 -2.05013 -0.00003 0.00459 -0.00048 0.00410 -2.04603 D34 0.02487 0.00000 0.00450 0.00106 0.00555 0.03042 D35 2.05801 0.00000 0.00423 0.00012 0.00435 2.06236 D36 1.65830 0.00028 -0.00255 -0.00120 -0.00375 1.65455 D37 -0.65164 0.00009 -0.00099 -0.00168 -0.00269 -0.65433 D38 3.05317 0.00009 -0.00201 0.00070 -0.00132 3.05185 D39 -0.51947 0.00011 -0.00370 0.00026 -0.00343 -0.52290 D40 -2.82941 -0.00007 -0.00214 -0.00022 -0.00237 -2.83177 D41 0.87540 -0.00008 -0.00316 0.00216 -0.00100 0.87440 D42 -2.52667 0.00018 -0.00419 0.00016 -0.00404 -2.53070 D43 1.44657 0.00000 -0.00263 -0.00032 -0.00297 1.44360 D44 -1.13180 -0.00001 -0.00365 0.00206 -0.00160 -1.13341 D45 -1.54323 -0.00045 -0.00376 -0.00285 -0.00659 -1.54982 D46 0.59943 0.00002 -0.00357 -0.00182 -0.00539 0.59404 D47 -2.95858 -0.00001 -0.00307 0.00026 -0.00281 -2.96139 D48 2.64307 -0.00041 -0.00295 -0.00422 -0.00715 2.63591 D49 -1.49746 0.00006 -0.00276 -0.00319 -0.00595 -1.50341 D50 1.22771 0.00003 -0.00227 -0.00111 -0.00337 1.22434 D51 0.64116 -0.00042 -0.00259 -0.00420 -0.00678 0.63438 D52 2.78382 0.00005 -0.00240 -0.00317 -0.00558 2.77824 D53 -0.77419 0.00002 -0.00191 -0.00109 -0.00300 -0.77719 D54 1.09925 -0.00001 0.00132 0.00287 0.00417 1.10342 D55 -1.81654 -0.00001 0.00031 0.00516 0.00547 -1.81108 D56 -0.62448 0.00005 0.00113 0.00184 0.00296 -0.62152 D57 2.74291 0.00006 0.00012 0.00412 0.00426 2.74717 D58 2.94234 0.00008 0.00064 0.00016 0.00079 2.94313 D59 0.02655 0.00009 -0.00036 0.00244 0.00208 0.02863 D60 -0.04449 -0.00001 0.00176 -0.00251 -0.00074 -0.04522 D61 -2.92707 0.00010 0.00009 -0.00144 -0.00134 -2.92840 D62 2.87133 -0.00002 0.00275 -0.00461 -0.00186 2.86948 D63 -0.01125 0.00009 0.00108 -0.00354 -0.00246 -0.01370 D64 -1.24179 0.00046 0.00130 0.01246 0.01380 -1.22799 D65 0.69690 0.00001 -0.00158 0.00199 0.00040 0.69731 D66 -3.01969 0.00003 -0.00076 -0.00020 -0.00096 -3.02065 D67 1.64089 0.00036 0.00297 0.01137 0.01438 1.65527 D68 -2.70360 -0.00009 0.00009 0.00090 0.00098 -2.70262 D69 -0.13701 -0.00007 0.00091 -0.00129 -0.00038 -0.13739 Item Value Threshold Converged? Maximum Force 0.000864 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.032564 0.001800 NO RMS Displacement 0.007361 0.001200 NO Predicted change in Energy=-2.124246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449943 0.891785 0.586563 2 6 0 0.688204 0.103055 -0.394219 3 6 0 -0.677865 0.399222 -0.222989 4 6 0 -0.757965 1.421980 0.857605 5 8 0 0.516919 1.570857 1.395120 6 1 0 1.164349 -0.245496 -1.300045 7 1 0 -1.399175 0.444778 -1.029504 8 8 0 -1.703390 2.036055 1.273581 9 8 0 2.632655 1.009617 0.764862 10 6 0 -1.373996 -2.270944 -0.357826 11 6 0 0.124274 -2.690708 -0.420583 12 6 0 0.968428 -1.986479 0.620044 13 6 0 0.411134 -1.682120 1.865557 14 6 0 -0.932226 -1.315839 1.920557 15 6 0 -1.642120 -1.218460 0.707850 16 1 0 0.206893 -3.769537 -0.230123 17 1 0 0.541374 -2.533432 -1.420535 18 1 0 -1.725982 -1.925432 -1.335403 19 1 0 -1.986240 -3.146357 -0.107712 20 1 0 1.053900 -1.526018 2.727883 21 1 0 -1.343688 -0.885206 2.829306 22 1 0 -2.654843 -0.822641 0.740161 23 1 0 2.047084 -2.090839 0.532910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471148 0.000000 3 C 2.329284 1.408254 0.000000 4 C 2.286794 2.323366 1.490011 0.000000 5 O 1.409055 2.320671 2.327770 1.391551 0.000000 6 H 2.221320 1.081075 2.229230 3.336348 3.313943 7 H 3.305898 2.208509 1.082973 2.219742 3.289114 8 O 3.424158 3.498252 2.443490 1.201646 2.271773 9 O 1.201866 2.438486 3.508272 3.416862 2.277840 10 C 4.343887 3.144814 2.762709 3.936299 4.626857 11 C 3.950443 2.850232 3.198459 4.396170 4.648858 12 C 2.918455 2.339531 3.018701 3.828114 3.668683 13 C 3.056131 2.893131 3.143236 3.466727 3.288519 14 C 3.511107 3.161840 2.756977 2.942089 3.272479 15 C 3.745490 2.896785 2.100749 2.788563 3.593616 16 H 4.892859 3.905836 4.261619 5.391284 5.590826 17 H 4.072597 2.833010 3.394277 4.745891 4.977318 18 H 4.660168 3.290726 2.782091 4.117221 4.970955 19 H 5.347519 4.218223 3.781040 4.828064 5.547649 20 H 3.253900 3.540498 3.925965 3.933380 3.413976 21 H 3.998996 3.936541 3.377807 3.090920 3.398675 22 H 4.451081 3.649615 2.515760 2.941133 4.027142 23 H 3.042286 2.742133 3.767909 4.507064 4.061136 6 7 8 9 10 6 H 0.000000 7 H 2.668581 0.000000 8 O 4.478053 2.815832 0.000000 9 O 2.827555 4.449095 4.484825 0.000000 10 C 3.381333 2.797665 4.617383 5.298656 0.000000 11 C 2.798978 3.538779 5.343485 4.624896 1.557226 12 C 2.599260 3.773270 4.873038 3.430337 2.554231 13 C 3.557002 4.022722 4.318156 3.659527 2.911500 14 C 3.989178 3.467084 3.499781 4.410414 2.509664 15 C 3.585328 2.417392 3.303888 4.820920 1.521604 16 H 3.805302 4.580274 6.294061 5.451112 2.182040 17 H 2.374293 3.576083 5.759985 4.658606 2.206103 18 H 3.343270 2.412110 4.743489 5.658917 1.094956 19 H 4.445544 3.753744 5.370788 6.274368 1.097154 20 H 4.228018 4.900976 4.733497 3.574264 3.996397 21 H 4.873502 4.081955 3.329179 4.864523 3.475486 22 H 4.368269 2.512920 3.059729 5.596018 2.223449 23 H 2.746677 4.554909 5.625469 3.163783 3.539722 11 12 13 14 15 11 C 0.000000 12 C 1.513750 0.000000 13 C 2.515149 1.398039 0.000000 14 C 2.913312 2.398661 1.393486 0.000000 15 C 2.561449 2.722594 2.402315 1.408576 0.000000 16 H 1.098623 2.117077 2.964945 3.455958 3.287344 17 H 1.094812 2.155341 3.397071 3.849275 3.320665 18 H 2.201361 3.329767 3.856503 3.406307 2.163730 19 H 2.181690 3.256533 3.432955 2.928415 2.121402 20 H 3.483324 2.159239 1.086794 2.154215 3.382845 21 H 3.997065 3.382236 2.154828 1.086541 2.168109 22 H 3.544078 3.807498 3.377194 2.145691 1.087808 23 H 2.228495 1.087190 2.149263 3.376755 3.794980 16 17 18 19 20 16 H 0.000000 17 H 1.748403 0.000000 18 H 2.891085 2.349003 0.000000 19 H 2.283236 2.913419 1.750890 0.000000 20 H 3.807965 4.299643 4.939389 4.461899 0.000000 21 H 4.481492 4.932672 4.309643 3.761882 2.483818 22 H 4.220803 4.220334 2.527231 2.562338 4.266210 23 H 2.605100 2.505792 4.213547 4.218081 2.474539 21 22 23 21 H 0.000000 22 H 2.467300 0.000000 23 H 4.268995 4.874361 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494784 1.170612 -0.225082 2 6 0 -0.374098 0.706062 -1.057267 3 6 0 -0.361260 -0.701693 -1.022050 4 6 0 -1.521981 -1.115660 -0.184498 5 8 0 -2.071951 0.033747 0.374796 6 1 0 0.016548 1.335481 -1.844636 7 1 0 -0.077684 -1.331411 -1.856238 8 8 0 -1.959326 -2.211126 0.044929 9 8 0 -1.924503 2.273165 -0.014844 10 6 0 2.373019 -0.764353 -0.631725 11 6 0 2.425423 0.788557 -0.528403 12 6 0 1.353986 1.346039 0.384107 13 6 0 0.959979 0.614249 1.508277 14 6 0 0.922833 -0.775715 1.416504 15 6 0 1.231924 -1.365798 0.175395 16 1 0 3.396151 1.091780 -0.112813 17 1 0 2.366717 1.256595 -1.516385 18 1 0 2.315218 -1.086368 -1.676663 19 1 0 3.305291 -1.186317 -0.236045 20 1 0 0.492617 1.117067 2.350813 21 1 0 0.437991 -1.361124 2.192904 22 1 0 1.091739 -2.439595 0.072271 23 1 0 1.211405 2.423810 0.376195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267160 0.8479188 0.6470293 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7371059942 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683567949 A.U. after 11 cycles Convg = 0.3059D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049586 -0.000246871 0.000162998 2 6 0.001062421 -0.006659234 0.003639988 3 6 -0.001858241 -0.004104186 0.002533652 4 6 0.000116886 0.000260095 -0.000113923 5 8 -0.000092027 0.000041659 -0.000026684 6 1 0.000046283 0.000141501 -0.000239318 7 1 -0.000700434 -0.000362866 -0.000436649 8 8 -0.000019835 -0.000034906 -0.000002419 9 8 0.000087165 0.000134293 -0.000038124 10 6 -0.000299217 0.000416658 0.000363482 11 6 0.000380246 0.000012860 0.000022204 12 6 -0.001642673 0.006686720 -0.002685404 13 6 0.000227553 0.000076294 -0.000415503 14 6 0.000102325 -0.000241033 0.000153001 15 6 0.002889819 0.003486708 -0.002685463 16 1 0.000166605 0.000023370 0.000012534 17 1 -0.000082141 -0.000045203 -0.000009563 18 1 -0.000190121 0.000334492 -0.000155349 19 1 -0.000116249 0.000111036 -0.000046964 20 1 0.000031890 -0.000071342 -0.000001678 21 1 0.000029241 0.000033993 -0.000012974 22 1 -0.000062451 0.000018506 -0.000025549 23 1 -0.000027458 -0.000012544 0.000007705 ------------------------------------------------------------------- Cartesian Forces: Max 0.006686720 RMS 0.001569700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005075872 RMS 0.000662900 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -3.00D-05 DEPred=-2.12D-05 R= 1.41D+00 SS= 1.41D+00 RLast= 5.29D-02 DXNew= 4.5585D+00 1.5868D-01 Trust test= 1.41D+00 RLast= 5.29D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00125 0.00842 0.00997 0.01122 0.01306 Eigenvalues --- 0.01333 0.01437 0.01692 0.01741 0.02253 Eigenvalues --- 0.02371 0.02753 0.03339 0.03761 0.03866 Eigenvalues --- 0.04686 0.04906 0.05202 0.05434 0.05890 Eigenvalues --- 0.06489 0.06729 0.06894 0.07637 0.08155 Eigenvalues --- 0.08893 0.10564 0.10919 0.11031 0.11740 Eigenvalues --- 0.12220 0.13443 0.14825 0.17176 0.19233 Eigenvalues --- 0.19748 0.21433 0.22010 0.22757 0.23976 Eigenvalues --- 0.26059 0.28264 0.28891 0.29810 0.31429 Eigenvalues --- 0.32359 0.33033 0.33428 0.33882 0.34856 Eigenvalues --- 0.35571 0.35852 0.35962 0.36169 0.41131 Eigenvalues --- 0.42583 0.49509 0.51973 0.54895 0.93533 Eigenvalues --- 0.946361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.04135624D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35984 -0.05473 -0.21590 -0.08467 -0.00455 Iteration 1 RMS(Cart)= 0.00832778 RMS(Int)= 0.00003128 Iteration 2 RMS(Cart)= 0.00004245 RMS(Int)= 0.00001622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001622 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78007 0.00000 0.00033 0.00038 0.00071 2.78078 R2 2.66273 0.00007 -0.00034 -0.00037 -0.00071 2.66202 R3 2.27120 0.00009 -0.00001 -0.00008 -0.00009 2.27111 R4 2.66121 0.00038 -0.00095 -0.00044 -0.00138 2.65983 R5 2.04294 0.00038 0.00069 -0.00011 0.00058 2.04351 R6 4.42107 -0.00508 0.00000 0.00000 0.00000 4.42107 R7 2.81571 0.00003 -0.00051 0.00011 -0.00040 2.81531 R8 2.04652 0.00106 -0.00135 0.00167 0.00033 2.04685 R9 3.96984 -0.00407 0.00000 0.00000 0.00000 3.96984 R10 2.62965 0.00001 0.00053 -0.00015 0.00038 2.63003 R11 2.27078 0.00000 -0.00007 -0.00005 -0.00011 2.27067 R12 4.91189 -0.00183 -0.00518 -0.00517 -0.01032 4.90157 R13 4.56821 -0.00137 -0.00113 -0.00052 -0.00162 4.56659 R14 2.94273 0.00017 -0.00030 0.00090 0.00059 2.94332 R15 2.87541 -0.00087 0.00125 -0.00219 -0.00094 2.87447 R16 2.06917 0.00030 -0.00012 -0.00012 -0.00024 2.06893 R17 2.07332 -0.00003 -0.00001 -0.00010 -0.00012 2.07321 R18 2.86057 -0.00010 0.00065 0.00031 0.00095 2.86153 R19 2.07610 -0.00001 0.00004 -0.00001 0.00003 2.07613 R20 2.06889 -0.00003 0.00005 -0.00017 -0.00011 2.06878 R21 2.64191 -0.00073 -0.00055 -0.00179 -0.00234 2.63958 R22 2.05449 -0.00003 0.00000 0.00002 0.00002 2.05451 R23 2.63331 -0.00054 0.00084 -0.00006 0.00078 2.63409 R24 2.05374 0.00001 -0.00003 0.00007 0.00003 2.05378 R25 2.66182 -0.00007 -0.00058 0.00047 -0.00012 2.66171 R26 2.05327 -0.00001 0.00001 -0.00007 -0.00006 2.05321 R27 2.05566 0.00006 -0.00006 0.00032 0.00026 2.05592 A1 1.87348 -0.00005 0.00002 -0.00016 -0.00014 1.87334 A2 2.29295 0.00007 -0.00034 0.00010 -0.00024 2.29271 A3 2.11675 -0.00001 0.00031 0.00007 0.00038 2.11713 A4 1.88437 0.00006 -0.00024 0.00025 0.00000 1.88437 A5 2.09834 0.00032 -0.00046 0.00140 0.00093 2.09926 A6 2.21046 -0.00061 0.00128 -0.00195 -0.00065 2.20981 A7 1.85947 -0.00015 0.00059 -0.00039 0.00019 1.85966 A8 2.17049 -0.00023 -0.00153 0.00238 0.00087 2.17137 A9 2.06623 0.00020 0.00235 -0.00263 -0.00030 2.06593 A10 1.88002 0.00007 -0.00045 0.00013 -0.00032 1.87970 A11 2.27067 -0.00008 0.00052 -0.00025 0.00027 2.27094 A12 2.13226 0.00000 -0.00008 0.00009 0.00001 2.13227 A13 1.91074 0.00005 -0.00010 -0.00009 -0.00019 1.91055 A14 1.11942 -0.00166 0.00231 0.00230 0.00460 1.12402 A15 1.05039 -0.00136 0.00045 0.00027 0.00072 1.05111 A16 1.96516 -0.00029 -0.00047 -0.00128 -0.00177 1.96338 A17 1.93732 0.00027 0.00042 0.00026 0.00067 1.93799 A18 1.90817 0.00012 -0.00083 0.00105 0.00024 1.90841 A19 1.92877 -0.00005 -0.00038 -0.00009 -0.00046 1.92831 A20 1.86911 0.00000 0.00051 -0.00019 0.00031 1.86942 A21 1.85034 -0.00005 0.00082 0.00037 0.00119 1.85153 A22 1.96431 -0.00020 0.00125 -0.00031 0.00092 1.96523 A23 1.90718 0.00008 -0.00141 0.00041 -0.00098 1.90619 A24 1.94404 0.00009 0.00068 0.00007 0.00075 1.94479 A25 1.87101 0.00002 0.00010 -0.00059 -0.00048 1.87054 A26 1.92687 0.00007 -0.00067 0.00058 -0.00009 1.92678 A27 1.84498 -0.00005 -0.00009 -0.00018 -0.00027 1.84471 A28 1.41599 -0.00026 -0.00041 0.00018 -0.00025 1.41574 A29 2.14402 0.00045 0.00031 0.00051 0.00082 2.14483 A30 1.50105 -0.00020 -0.00089 -0.00283 -0.00370 1.49734 A31 2.08453 0.00034 -0.00010 0.00208 0.00199 2.08652 A32 2.04151 -0.00015 -0.00022 -0.00086 -0.00108 2.04044 A33 2.08036 -0.00021 0.00068 -0.00044 0.00023 2.08059 A34 2.06766 -0.00010 0.00011 -0.00061 -0.00051 2.06715 A35 2.09717 -0.00002 0.00024 -0.00018 0.00006 2.09723 A36 2.09565 0.00012 -0.00042 0.00088 0.00046 2.09611 A37 2.06013 -0.00016 0.00083 -0.00077 0.00003 2.06016 A38 2.09700 0.00003 -0.00026 0.00052 0.00027 2.09727 A39 2.09649 0.00011 -0.00013 -0.00002 -0.00014 2.09636 A40 1.52563 -0.00048 -0.00575 -0.00563 -0.01138 1.51425 A41 2.23403 0.00022 0.00205 0.00256 0.00455 2.23858 A42 1.43493 0.00004 0.00314 0.00009 0.00325 1.43818 A43 2.05596 0.00048 0.00016 0.00262 0.00280 2.05876 A44 2.02254 -0.00023 -0.00030 -0.00010 -0.00040 2.02214 A45 2.05870 -0.00019 0.00045 -0.00100 -0.00058 2.05813 D1 0.07560 -0.00001 -0.00092 -0.00162 -0.00254 0.07307 D2 2.80239 -0.00068 0.00067 -0.00281 -0.00213 2.80026 D3 -3.07136 0.00030 -0.00218 0.00114 -0.00104 -3.07240 D4 -0.34458 -0.00037 -0.00059 -0.00005 -0.00063 -0.34520 D5 -0.15845 -0.00007 -0.00019 -0.00008 -0.00026 -0.15871 D6 2.98785 -0.00034 0.00092 -0.00250 -0.00157 2.98628 D7 0.02955 0.00007 0.00162 0.00256 0.00418 0.03373 D8 2.53400 -0.00011 0.00472 0.00044 0.00516 2.53917 D9 -2.66307 0.00050 0.00049 0.00277 0.00324 -2.65983 D10 -0.15862 0.00032 0.00359 0.00064 0.00422 -0.15439 D11 1.73258 -0.00037 -0.00067 0.00514 0.00450 1.73708 D12 -1.90720 -0.00095 0.00072 0.00451 0.00527 -1.90193 D13 -0.12627 -0.00011 -0.00173 -0.00266 -0.00439 -0.13065 D14 3.03879 -0.00010 -0.00123 -0.00115 -0.00237 3.03642 D15 -2.67563 0.00023 -0.00298 -0.00278 -0.00579 -2.68142 D16 0.48943 0.00024 -0.00248 -0.00127 -0.00377 0.48566 D17 2.03523 0.00099 -0.00071 0.00152 0.00074 2.03596 D18 -1.81162 0.00065 0.00192 0.00018 0.00205 -1.80956 D19 0.17701 0.00013 0.00115 0.00170 0.00284 0.17985 D20 -2.98579 0.00011 0.00070 0.00033 0.00102 -2.98477 D21 2.05406 0.00011 -0.00505 -0.00206 -0.00712 2.04694 D22 -0.03029 -0.00021 -0.00472 -0.00477 -0.00950 -0.03979 D23 -2.16786 0.00005 -0.00501 -0.00236 -0.00738 -2.17525 D24 -1.98985 -0.00009 -0.00513 -0.00444 -0.00955 -1.99940 D25 0.17184 0.00022 -0.00918 -0.00482 -0.01401 0.15783 D26 2.25888 0.00007 -0.00548 -0.00532 -0.01075 2.24813 D27 0.02924 -0.00006 0.00105 0.00121 0.00225 0.03149 D28 2.10569 -0.00011 0.00103 0.00055 0.00158 2.10727 D29 -2.14555 -0.00007 0.00046 0.00062 0.00109 -2.14447 D30 2.20199 -0.00013 0.00052 0.00032 0.00083 2.20282 D31 -2.00474 -0.00018 0.00050 -0.00033 0.00016 -2.00458 D32 0.02720 -0.00014 -0.00006 -0.00027 -0.00033 0.02687 D33 -2.04603 0.00005 0.00127 0.00155 0.00282 -2.04321 D34 0.03042 0.00000 0.00125 0.00090 0.00215 0.03257 D35 2.06236 0.00004 0.00069 0.00097 0.00165 2.06402 D36 1.65455 0.00019 -0.00056 0.00060 0.00001 1.65455 D37 -0.65433 0.00005 0.00079 0.00021 0.00098 -0.65335 D38 3.05185 0.00003 0.00011 -0.00211 -0.00201 3.04984 D39 -0.52290 0.00009 -0.00048 0.00129 0.00079 -0.52211 D40 -2.83177 -0.00005 0.00087 0.00089 0.00177 -2.83001 D41 0.87440 -0.00008 0.00020 -0.00142 -0.00123 0.87318 D42 -2.53070 0.00017 -0.00154 0.00101 -0.00056 -2.53126 D43 1.44360 0.00003 -0.00019 0.00061 0.00042 1.44403 D44 -1.13341 0.00000 -0.00087 -0.00170 -0.00257 -1.13598 D45 -1.54982 -0.00035 -0.00230 -0.00282 -0.00509 -1.55491 D46 0.59404 0.00008 -0.00219 -0.00175 -0.00393 0.59011 D47 -2.96139 -0.00002 -0.00111 0.00013 -0.00097 -2.96236 D48 2.63591 -0.00035 -0.00137 -0.00276 -0.00412 2.63180 D49 -1.50341 0.00008 -0.00126 -0.00169 -0.00296 -1.50637 D50 1.22434 -0.00002 -0.00018 0.00019 0.00001 1.22435 D51 0.63438 -0.00033 -0.00098 -0.00251 -0.00349 0.63089 D52 2.77824 0.00010 -0.00087 -0.00144 -0.00233 2.77591 D53 -0.77719 0.00000 0.00021 0.00044 0.00064 -0.77655 D54 1.10342 0.00019 0.00105 0.00315 0.00417 1.10759 D55 -1.81108 0.00014 0.00147 0.00262 0.00408 -1.80700 D56 -0.62152 -0.00001 0.00148 0.00102 0.00249 -0.61903 D57 2.74717 -0.00005 0.00190 0.00049 0.00240 2.74957 D58 2.94313 0.00007 0.00059 -0.00082 -0.00025 2.94288 D59 0.02863 0.00003 0.00101 -0.00135 -0.00034 0.02829 D60 -0.04522 0.00006 0.00066 0.00107 0.00174 -0.04349 D61 -2.92840 0.00010 -0.00119 0.00224 0.00107 -2.92733 D62 2.86948 0.00008 0.00033 0.00146 0.00178 2.87125 D63 -0.01370 0.00013 -0.00152 0.00263 0.00111 -0.01259 D64 -1.22799 0.00013 0.00533 0.00259 0.00797 -1.22002 D65 0.69731 0.00007 -0.00154 -0.00115 -0.00268 0.69462 D66 -3.02065 0.00009 -0.00110 0.00154 0.00046 -3.02019 D67 1.65527 0.00007 0.00716 0.00150 0.00870 1.66396 D68 -2.70262 0.00002 0.00029 -0.00224 -0.00196 -2.70458 D69 -0.13739 0.00003 0.00073 0.00045 0.00118 -0.13621 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.040194 0.001800 NO RMS Displacement 0.008334 0.001200 NO Predicted change in Energy=-1.617923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446536 0.896022 0.593154 2 6 0 0.692028 0.101587 -0.389177 3 6 0 -0.675067 0.394120 -0.226103 4 6 0 -0.763619 1.424391 0.846369 5 8 0 0.507496 1.577377 1.392117 6 1 0 1.173274 -0.249413 -1.291721 7 1 0 -1.394002 0.430592 -1.035428 8 8 0 -1.712457 2.039800 1.252311 9 8 0 2.627943 1.017040 0.777557 10 6 0 -1.377094 -2.266875 -0.356219 11 6 0 0.120902 -2.688023 -0.423769 12 6 0 0.968901 -1.991139 0.619409 13 6 0 0.416406 -1.688059 1.865984 14 6 0 -0.926183 -1.317979 1.924759 15 6 0 -1.639099 -1.218278 0.714088 16 1 0 0.201609 -3.767970 -0.238815 17 1 0 0.536976 -2.526886 -1.423468 18 1 0 -1.731100 -1.916094 -1.331043 19 1 0 -1.989806 -3.142232 -0.107325 20 1 0 1.061946 -1.535699 2.726928 21 1 0 -1.334381 -0.887041 2.834799 22 1 0 -2.650553 -0.819146 0.749860 23 1 0 2.047011 -2.098254 0.528791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471524 0.000000 3 C 2.329009 1.407521 0.000000 4 C 2.286498 2.322777 1.489798 0.000000 5 O 1.408681 2.320564 2.327486 1.391754 0.000000 6 H 2.222487 1.081381 2.228462 3.335357 3.314123 7 H 3.307198 2.208485 1.083146 2.219500 3.289953 8 O 3.423734 3.497529 2.443390 1.201587 2.271910 9 O 1.201821 2.438666 3.507882 3.416630 2.277708 10 C 4.344895 3.145149 2.755116 3.930397 4.624569 11 C 3.954341 2.847684 3.189395 4.394039 4.651938 12 C 2.926520 2.339531 3.017777 3.836533 3.680255 13 C 3.059205 2.892154 3.147000 3.481296 3.300897 14 C 3.507815 3.160391 2.760534 2.951262 3.274482 15 C 3.742463 2.897134 2.100748 2.787053 3.589329 16 H 4.898452 3.903408 4.253436 5.391652 5.596985 17 H 4.075581 2.828898 3.381568 4.738808 4.977285 18 H 4.659173 3.290850 2.770052 4.103168 4.962989 19 H 5.348515 4.218297 3.774709 4.823600 5.546130 20 H 3.257939 3.539443 3.932150 3.953646 3.432255 21 H 3.992215 3.934176 3.383074 3.101990 3.398117 22 H 4.444378 3.649384 2.515366 2.933138 4.016105 23 H 3.054570 2.741887 3.767160 4.517690 4.077462 6 7 8 9 10 6 H 0.000000 7 H 2.668146 0.000000 8 O 4.476611 2.815087 0.000000 9 O 2.828759 4.450492 4.484474 0.000000 10 C 3.383740 2.781715 4.609478 5.301874 0.000000 11 C 2.794216 3.520627 5.340671 4.632054 1.557537 12 C 2.593799 3.766507 4.882491 3.438978 2.555695 13 C 3.551571 4.022990 4.336541 3.659662 2.913736 14 C 3.986890 3.469735 3.513559 4.404565 2.511291 15 C 3.587675 2.416536 3.303050 4.817501 1.521104 16 H 3.799077 4.561632 6.294228 5.460442 2.181600 17 H 2.368357 3.553298 5.751032 4.666483 2.206874 18 H 3.348845 2.389133 4.724740 5.661336 1.094828 19 H 4.447052 3.739174 5.364605 6.277433 1.097093 20 H 4.220956 4.904416 4.759832 3.573355 3.998666 21 H 4.870633 4.088810 3.348673 4.853635 3.476832 22 H 4.371991 2.515555 3.050583 5.588817 2.222842 23 H 2.737863 4.547792 5.637426 3.178745 3.540646 11 12 13 14 15 11 C 0.000000 12 C 1.514255 0.000000 13 C 2.515993 1.396803 0.000000 14 C 2.913587 2.397587 1.393900 0.000000 15 C 2.559779 2.721753 2.402636 1.408514 0.000000 16 H 1.098639 2.117171 2.966876 3.457662 3.285903 17 H 1.094752 2.155674 3.396861 3.848755 3.319172 18 H 2.202028 3.331651 3.858078 3.406740 2.162862 19 H 2.182093 3.256855 3.434884 2.930624 2.121158 20 H 3.484294 2.158175 1.086811 2.154886 3.383478 21 H 3.997455 3.381137 2.155339 1.086511 2.167945 22 H 3.542749 3.806709 3.377423 2.145385 1.087946 23 H 2.228249 1.087201 2.148306 3.376009 3.794219 16 17 18 19 20 16 H 0.000000 17 H 1.748189 0.000000 18 H 2.890981 2.350697 0.000000 19 H 2.282792 2.914706 1.751521 0.000000 20 H 3.810361 4.299283 4.940944 4.463981 0.000000 21 H 4.483985 4.931927 4.309359 3.764513 2.484909 22 H 4.219938 4.219013 2.525638 2.562826 4.266720 23 H 2.604358 2.505044 4.215007 4.217870 2.473586 21 22 23 21 H 0.000000 22 H 2.466555 0.000000 23 H 4.268315 4.873612 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495915 1.169703 -0.225021 2 6 0 -0.374106 0.704075 -1.055755 3 6 0 -0.359852 -0.702840 -1.016996 4 6 0 -1.523723 -1.116257 -0.183937 5 8 0 -2.074011 0.033625 0.374573 6 1 0 0.017275 1.331525 -1.844749 7 1 0 -0.070999 -1.335159 -1.847624 8 8 0 -1.962224 -2.211400 0.044513 9 8 0 -1.926053 2.272503 -0.017207 10 6 0 2.366753 -0.778314 -0.628925 11 6 0 2.425950 0.775672 -0.542077 12 6 0 1.363423 1.348282 0.372321 13 6 0 0.969429 0.631111 1.504352 14 6 0 0.923737 -0.759852 1.426300 15 6 0 1.226923 -1.363963 0.190565 16 1 0 3.400873 1.078272 -0.135916 17 1 0 2.363160 1.234375 -1.534110 18 1 0 2.300988 -1.111583 -1.669720 19 1 0 3.298897 -1.200174 -0.233003 20 1 0 0.508253 1.145351 2.343418 21 1 0 0.437458 -1.334934 2.209448 22 1 0 1.079452 -2.437950 0.098739 23 1 0 1.227229 2.426755 0.353517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264589 0.8469824 0.6466559 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6137777575 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683581387 A.U. after 10 cycles Convg = 0.9178D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120871 -0.000275763 -0.000050337 2 6 0.001392696 -0.006804277 0.003146505 3 6 -0.002115125 -0.003401326 0.002619167 4 6 0.000099655 -0.000063174 0.000132383 5 8 -0.000054804 0.000135711 0.000025408 6 1 0.000040817 0.000317557 -0.000020795 7 1 -0.000543555 -0.000324562 -0.000337072 8 8 -0.000021563 0.000055137 -0.000022128 9 8 0.000125826 0.000068483 0.000017469 10 6 0.000080243 0.000140269 0.000711704 11 6 0.000318895 -0.000242335 0.000232521 12 6 -0.001259253 0.006478444 -0.003529540 13 6 -0.000307420 0.000333610 0.000118546 14 6 0.000053508 -0.000322838 -0.000208517 15 6 0.002523959 0.003722501 -0.002487420 16 1 0.000216491 0.000029736 0.000003487 17 1 -0.000103212 -0.000002418 -0.000033240 18 1 -0.000221086 0.000188334 -0.000197110 19 1 -0.000106725 0.000032866 -0.000131477 20 1 0.000002710 -0.000036222 0.000000989 21 1 0.000016467 0.000022658 -0.000002480 22 1 0.000001663 0.000005317 -0.000023948 23 1 -0.000019316 -0.000057707 0.000035885 ------------------------------------------------------------------- Cartesian Forces: Max 0.006804277 RMS 0.001549174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005087892 RMS 0.000644350 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -1.34D-05 DEPred=-1.62D-05 R= 8.31D-01 SS= 1.41D+00 RLast= 3.87D-02 DXNew= 4.5585D+00 1.1611D-01 Trust test= 8.31D-01 RLast= 3.87D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00127 0.00746 0.00981 0.01084 0.01293 Eigenvalues --- 0.01333 0.01424 0.01676 0.01744 0.02305 Eigenvalues --- 0.02456 0.02813 0.03407 0.03751 0.03895 Eigenvalues --- 0.04791 0.04928 0.05415 0.05641 0.06115 Eigenvalues --- 0.06421 0.06699 0.07033 0.07818 0.08190 Eigenvalues --- 0.08891 0.10685 0.10890 0.10999 0.11749 Eigenvalues --- 0.12347 0.13416 0.15082 0.17182 0.19348 Eigenvalues --- 0.19756 0.21489 0.22151 0.22744 0.24022 Eigenvalues --- 0.26237 0.28167 0.28929 0.29735 0.31383 Eigenvalues --- 0.32357 0.33074 0.33428 0.33903 0.35102 Eigenvalues --- 0.35597 0.35845 0.35961 0.36271 0.40277 Eigenvalues --- 0.41491 0.49462 0.52760 0.54839 0.93524 Eigenvalues --- 0.946461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-4.93766882D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96962 0.19919 -0.43365 0.22566 0.03919 Iteration 1 RMS(Cart)= 0.00123218 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78078 -0.00011 0.00004 -0.00046 -0.00042 2.78036 R2 2.66202 0.00016 -0.00001 0.00044 0.00042 2.66244 R3 2.27111 0.00013 0.00001 0.00011 0.00011 2.27122 R4 2.65983 0.00075 0.00035 0.00045 0.00080 2.66063 R5 2.04351 0.00017 -0.00030 0.00043 0.00013 2.04364 R6 4.42107 -0.00509 0.00000 0.00000 0.00000 4.42107 R7 2.81531 0.00005 -0.00003 0.00005 0.00002 2.81533 R8 2.04685 0.00107 0.00134 -0.00008 0.00126 2.04811 R9 3.96984 -0.00388 0.00000 0.00000 0.00000 3.96984 R10 2.63003 0.00005 0.00008 -0.00018 -0.00010 2.62993 R11 2.27067 0.00004 0.00000 0.00006 0.00006 2.27073 R12 4.90157 -0.00166 0.00087 0.00007 0.00094 4.90251 R13 4.56659 -0.00133 0.00027 -0.00390 -0.00362 4.56297 R14 2.94332 0.00008 -0.00006 0.00030 0.00024 2.94356 R15 2.87447 -0.00049 -0.00048 -0.00013 -0.00062 2.87385 R16 2.06893 0.00030 -0.00013 0.00106 0.00093 2.06986 R17 2.07321 0.00001 0.00004 -0.00002 0.00002 2.07322 R18 2.86153 -0.00031 -0.00035 -0.00040 -0.00075 2.86078 R19 2.07613 -0.00001 -0.00005 0.00004 -0.00001 2.07612 R20 2.06878 -0.00001 0.00002 -0.00007 -0.00005 2.06873 R21 2.63958 -0.00006 0.00022 0.00025 0.00047 2.64005 R22 2.05451 -0.00001 0.00002 -0.00005 -0.00003 2.05448 R23 2.63409 -0.00068 -0.00046 -0.00026 -0.00072 2.63337 R24 2.05378 0.00000 0.00003 -0.00003 0.00000 2.05377 R25 2.66171 -0.00042 0.00011 -0.00033 -0.00022 2.66149 R26 2.05321 0.00000 0.00003 0.00002 0.00005 2.05325 R27 2.05592 0.00000 -0.00002 0.00003 0.00002 2.05594 A1 1.87334 0.00004 0.00002 0.00015 0.00017 1.87351 A2 2.29271 0.00001 -0.00002 0.00013 0.00010 2.29281 A3 2.11713 -0.00005 0.00001 -0.00027 -0.00027 2.11686 A4 1.88437 -0.00005 -0.00001 -0.00012 -0.00013 1.88424 A5 2.09926 0.00020 -0.00039 0.00005 -0.00034 2.09892 A6 2.20981 -0.00035 0.00018 0.00021 0.00039 2.21021 A7 1.85966 -0.00012 -0.00008 0.00008 0.00000 1.85966 A8 2.17137 -0.00052 -0.00030 0.00020 -0.00010 2.17127 A9 2.06593 0.00051 0.00063 0.00143 0.00206 2.06799 A10 1.87970 0.00005 0.00004 -0.00002 0.00002 1.87972 A11 2.27094 -0.00003 -0.00004 0.00000 -0.00004 2.27090 A12 2.13227 -0.00001 0.00000 0.00004 0.00003 2.13230 A13 1.91055 0.00007 0.00004 0.00002 0.00006 1.91061 A14 1.12402 -0.00175 -0.00039 -0.00003 -0.00042 1.12360 A15 1.05111 -0.00129 -0.00008 0.00170 0.00162 1.05273 A16 1.96338 -0.00008 0.00093 -0.00031 0.00061 1.96399 A17 1.93799 0.00008 -0.00040 0.00040 0.00000 1.93799 A18 1.90841 0.00012 0.00017 0.00074 0.00090 1.90931 A19 1.92831 -0.00002 -0.00035 -0.00077 -0.00112 1.92719 A20 1.86942 -0.00003 0.00015 0.00061 0.00076 1.87019 A21 1.85153 -0.00006 -0.00056 -0.00065 -0.00121 1.85031 A22 1.96523 -0.00023 -0.00067 0.00009 -0.00059 1.96464 A23 1.90619 0.00015 0.00102 0.00029 0.00131 1.90751 A24 1.94479 0.00005 -0.00078 0.00015 -0.00062 1.94417 A25 1.87054 0.00002 0.00023 -0.00141 -0.00118 1.86935 A26 1.92678 0.00007 0.00044 0.00057 0.00101 1.92779 A27 1.84471 -0.00006 -0.00015 0.00025 0.00010 1.84481 A28 1.41574 0.00015 0.00033 0.00185 0.00218 1.41792 A29 2.14483 0.00017 -0.00019 0.00007 -0.00012 2.14471 A30 1.49734 -0.00022 -0.00049 0.00127 0.00079 1.49813 A31 2.08652 0.00010 -0.00001 -0.00085 -0.00086 2.08565 A32 2.04044 -0.00010 0.00003 0.00043 0.00045 2.04089 A33 2.08059 -0.00005 0.00014 -0.00080 -0.00067 2.07992 A34 2.06715 -0.00004 0.00028 -0.00008 0.00020 2.06735 A35 2.09723 0.00000 -0.00012 0.00003 -0.00009 2.09714 A36 2.09611 0.00005 -0.00016 0.00043 0.00027 2.09639 A37 2.06016 -0.00003 -0.00001 -0.00008 -0.00010 2.06006 A38 2.09727 -0.00002 -0.00013 -0.00023 -0.00036 2.09691 A39 2.09636 0.00003 -0.00014 0.00022 0.00008 2.09644 A40 1.51425 0.00001 0.00035 -0.00089 -0.00053 1.51372 A41 2.23858 -0.00008 0.00109 0.00080 0.00187 2.24045 A42 1.43818 0.00005 0.00045 0.00013 0.00058 1.43876 A43 2.05876 0.00018 -0.00146 0.00038 -0.00107 2.05769 A44 2.02214 -0.00005 0.00060 -0.00097 -0.00037 2.02177 A45 2.05813 -0.00014 -0.00003 0.00034 0.00030 2.05842 D1 0.07307 0.00004 -0.00043 -0.00033 -0.00076 0.07231 D2 2.80026 -0.00049 -0.00084 0.00002 -0.00082 2.79944 D3 -3.07240 0.00021 -0.00039 0.00030 -0.00010 -3.07249 D4 -0.34520 -0.00032 -0.00081 0.00065 -0.00015 -0.34536 D5 -0.15871 -0.00007 0.00025 0.00051 0.00076 -0.15795 D6 2.98628 -0.00022 0.00021 -0.00004 0.00018 2.98646 D7 0.03373 -0.00001 0.00044 0.00001 0.00044 0.03418 D8 2.53917 0.00002 0.00107 0.00309 0.00415 2.54332 D9 -2.65983 0.00039 0.00104 -0.00031 0.00074 -2.65909 D10 -0.15439 0.00041 0.00167 0.00278 0.00445 -0.14994 D11 1.73708 -0.00053 0.00009 0.00000 0.00008 1.73717 D12 -1.90193 -0.00105 -0.00049 0.00032 -0.00017 -1.90210 D13 -0.13065 -0.00003 -0.00029 0.00030 0.00001 -0.13064 D14 3.03642 -0.00016 -0.00054 -0.00016 -0.00070 3.03573 D15 -2.68142 0.00037 -0.00049 -0.00207 -0.00257 -2.68399 D16 0.48566 0.00024 -0.00074 -0.00253 -0.00328 0.48238 D17 2.03596 0.00090 -0.00028 -0.00164 -0.00193 2.03404 D18 -1.80956 0.00066 0.00013 0.00127 0.00140 -1.80816 D19 0.17985 0.00007 0.00003 -0.00053 -0.00051 0.17934 D20 -2.98477 0.00019 0.00025 -0.00012 0.00014 -2.98463 D21 2.04694 0.00020 -0.00035 -0.00018 -0.00053 2.04641 D22 -0.03979 -0.00004 -0.00052 -0.00038 -0.00090 -0.04068 D23 -2.17525 0.00012 -0.00027 -0.00033 -0.00060 -2.17584 D24 -1.99940 0.00014 -0.00020 -0.00110 -0.00129 -2.00068 D25 0.15783 0.00036 -0.00131 -0.00103 -0.00236 0.15547 D26 2.24813 0.00020 -0.00069 -0.00025 -0.00093 2.24720 D27 0.03149 -0.00008 0.00181 -0.00367 -0.00186 0.02963 D28 2.10727 -0.00010 0.00236 -0.00519 -0.00283 2.10444 D29 -2.14447 -0.00004 0.00234 -0.00461 -0.00227 -2.14674 D30 2.20282 -0.00011 0.00174 -0.00462 -0.00288 2.19995 D31 -2.00458 -0.00012 0.00229 -0.00614 -0.00385 -2.00843 D32 0.02687 -0.00007 0.00227 -0.00556 -0.00328 0.02358 D33 -2.04321 -0.00007 0.00092 -0.00473 -0.00381 -2.04702 D34 0.03257 -0.00008 0.00147 -0.00625 -0.00478 0.02779 D35 2.06402 -0.00003 0.00145 -0.00567 -0.00422 2.05980 D36 1.65455 -0.00008 -0.00118 0.00246 0.00129 1.65584 D37 -0.65335 -0.00007 -0.00212 0.00194 -0.00018 -0.65352 D38 3.04984 -0.00002 -0.00057 0.00230 0.00172 3.05156 D39 -0.52211 -0.00011 -0.00108 0.00276 0.00169 -0.52042 D40 -2.83001 -0.00010 -0.00202 0.00224 0.00022 -2.82979 D41 0.87318 -0.00004 -0.00047 0.00259 0.00212 0.87529 D42 -2.53126 -0.00001 -0.00032 0.00359 0.00328 -2.52798 D43 1.44403 0.00001 -0.00125 0.00307 0.00181 1.44583 D44 -1.13598 0.00006 0.00029 0.00342 0.00371 -1.13227 D45 -1.55491 -0.00019 -0.00097 0.00246 0.00150 -1.55342 D46 0.59011 0.00011 -0.00100 0.00345 0.00245 0.59255 D47 -2.96236 -0.00005 -0.00058 0.00011 -0.00048 -2.96283 D48 2.63180 -0.00026 -0.00199 0.00299 0.00100 2.63280 D49 -1.50637 0.00005 -0.00202 0.00398 0.00195 -1.50442 D50 1.22435 -0.00011 -0.00160 0.00063 -0.00097 1.22338 D51 0.63089 -0.00024 -0.00216 0.00317 0.00102 0.63191 D52 2.77591 0.00006 -0.00219 0.00416 0.00197 2.77788 D53 -0.77655 -0.00010 -0.00177 0.00081 -0.00095 -0.77751 D54 1.10759 0.00028 0.00073 0.00067 0.00140 1.10899 D55 -1.80700 0.00022 0.00075 -0.00129 -0.00054 -1.80754 D56 -0.61903 -0.00011 0.00042 -0.00128 -0.00086 -0.61988 D57 2.74957 -0.00017 0.00043 -0.00324 -0.00280 2.74677 D58 2.94288 0.00006 0.00001 0.00186 0.00187 2.94475 D59 0.02829 0.00000 0.00003 -0.00010 -0.00008 0.02822 D60 -0.04349 -0.00003 -0.00115 -0.00052 -0.00167 -0.04516 D61 -2.92733 0.00004 0.00010 -0.00015 -0.00005 -2.92738 D62 2.87125 0.00002 -0.00116 0.00138 0.00022 2.87148 D63 -0.01259 0.00009 0.00009 0.00176 0.00185 -0.01074 D64 -1.22002 0.00002 0.00163 0.00068 0.00232 -1.21770 D65 0.69462 0.00016 0.00161 0.00038 0.00199 0.69662 D66 -3.02019 0.00013 0.00023 -0.00040 -0.00017 -3.02037 D67 1.66396 -0.00006 0.00038 0.00024 0.00063 1.66459 D68 -2.70458 0.00008 0.00036 -0.00006 0.00030 -2.70428 D69 -0.13621 0.00005 -0.00102 -0.00084 -0.00186 -0.13808 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.006374 0.001800 NO RMS Displacement 0.001232 0.001200 NO Predicted change in Energy=-3.795228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446467 0.896300 0.593501 2 6 0 0.692475 0.102583 -0.389477 3 6 0 -0.675091 0.394902 -0.226313 4 6 0 -0.763873 1.424788 0.846529 5 8 0 0.507136 1.577830 1.392367 6 1 0 1.174339 -0.247432 -1.292154 7 1 0 -1.394999 0.428302 -1.035799 8 8 0 -1.712777 2.040342 1.252196 9 8 0 2.627839 1.017444 0.778434 10 6 0 -1.376857 -2.266392 -0.355739 11 6 0 0.120867 -2.688987 -0.423235 12 6 0 0.969041 -1.990608 0.618227 13 6 0 0.416515 -1.687846 1.865146 14 6 0 -0.925948 -1.318830 1.924486 15 6 0 -1.638736 -1.217658 0.713998 16 1 0 0.202267 -3.768389 -0.235442 17 1 0 0.535858 -2.530253 -1.423737 18 1 0 -1.730400 -1.914256 -1.330795 19 1 0 -1.991418 -3.141005 -0.108754 20 1 0 1.062120 -1.536781 2.726268 21 1 0 -1.333731 -0.888267 2.834919 22 1 0 -2.650549 -0.819431 0.750001 23 1 0 2.047123 -2.098516 0.528430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471304 0.000000 3 C 2.329056 1.407945 0.000000 4 C 2.286684 2.323120 1.489811 0.000000 5 O 1.408905 2.320705 2.327468 1.391699 0.000000 6 H 2.222132 1.081448 2.229126 3.335708 3.314121 7 H 3.308710 2.209383 1.083813 2.221364 3.291735 8 O 3.423964 3.497890 2.443410 1.201620 2.271910 9 O 1.201880 2.438569 3.508051 3.416764 2.277790 10 C 4.344518 3.145682 2.755306 3.930140 4.624213 11 C 3.955407 2.849690 3.191034 4.395248 4.653100 12 C 2.926224 2.339530 3.017793 3.836670 3.680543 13 C 3.058707 2.892250 3.147005 3.481291 3.300965 14 C 3.508087 3.161350 2.761475 2.952236 3.275289 15 C 3.741900 2.897454 2.100749 2.786659 3.588830 16 H 4.898418 3.904927 4.254742 5.391954 5.596853 17 H 4.079181 2.833028 3.384782 4.741914 4.980724 18 H 4.657749 3.289991 2.768713 4.101723 4.961537 19 H 5.349022 4.219354 3.774808 4.823473 5.546489 20 H 3.258266 3.540058 3.932815 3.954562 3.433380 21 H 3.992259 3.934974 3.384002 3.103007 3.398732 22 H 4.444521 3.650251 2.515994 2.933493 4.016275 23 H 3.055151 2.742710 3.767920 4.518468 4.078415 6 7 8 9 10 6 H 0.000000 7 H 2.669051 0.000000 8 O 4.476948 2.816838 0.000000 9 O 2.828411 4.452162 4.484608 0.000000 10 C 3.385509 2.779242 4.609366 5.301652 0.000000 11 C 2.797501 3.520025 5.341897 4.633200 1.557664 12 C 2.594295 3.765051 4.882890 3.438845 2.554976 13 C 3.552131 4.021833 4.336931 3.659165 2.912598 14 C 3.988217 3.469260 3.514983 4.404658 2.510104 15 C 3.588785 2.414619 3.302984 4.817000 1.520776 16 H 3.802460 4.561145 6.294586 5.460361 2.182681 17 H 2.374077 3.554117 5.753895 4.670342 2.206517 18 H 3.349224 2.384763 4.723452 5.660208 1.095321 19 H 4.449182 3.735650 5.364343 6.278322 1.097103 20 H 4.221697 4.904297 4.761170 3.573457 3.997463 21 H 4.871737 4.088957 3.350438 4.853339 3.475829 22 H 4.373483 2.514423 3.051216 5.588944 2.222307 23 H 2.739122 4.547508 5.638336 3.179456 3.540279 11 12 13 14 15 11 C 0.000000 12 C 1.513861 0.000000 13 C 2.515229 1.397053 0.000000 14 C 2.912893 2.397620 1.393521 0.000000 15 C 2.560138 2.721603 2.402139 1.408398 0.000000 16 H 1.098636 2.115939 2.964293 3.455214 3.285872 17 H 1.094723 2.156034 3.397152 3.849029 3.319890 18 H 2.202513 3.330390 3.856753 3.405662 2.162136 19 H 2.182880 3.258256 3.435999 2.930805 2.121454 20 H 3.483232 2.158346 1.086811 2.154709 3.383148 21 H 3.996750 3.381070 2.154796 1.086535 2.167910 22 H 3.542946 3.806633 3.377066 2.145476 1.087956 23 H 2.228180 1.087184 2.148102 3.375801 3.794193 16 17 18 19 20 16 H 0.000000 17 H 1.748230 0.000000 18 H 2.893580 2.350322 0.000000 19 H 2.285151 2.913644 1.751122 0.000000 20 H 3.806724 4.299591 4.939678 4.464860 0.000000 21 H 4.481240 4.932305 4.308501 3.764651 2.484447 22 H 4.219717 4.219625 2.524882 2.561566 4.266630 23 H 2.602973 2.506247 4.214303 4.219313 2.473109 21 22 23 21 H 0.000000 22 H 2.466908 0.000000 23 H 4.267876 4.873733 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495642 1.170024 -0.224857 2 6 0 -0.374709 0.704267 -1.056310 3 6 0 -0.360603 -0.703063 -1.017154 4 6 0 -1.524209 -1.116108 -0.183518 5 8 0 -2.074148 0.033939 0.374858 6 1 0 0.015769 1.331823 -1.845760 7 1 0 -0.068808 -1.335887 -1.847238 8 8 0 -1.963118 -2.211136 0.044879 9 8 0 -1.925631 2.272892 -0.016754 10 6 0 2.366090 -0.779068 -0.628464 11 6 0 2.427221 0.774971 -0.541600 12 6 0 1.363783 1.348099 0.370760 13 6 0 0.969866 0.631295 1.503358 14 6 0 0.924603 -0.759362 1.426372 15 6 0 1.226066 -1.364043 0.190627 16 1 0 3.401040 1.077637 -0.132858 17 1 0 2.367222 1.233047 -1.534064 18 1 0 2.298807 -1.112361 -1.669673 19 1 0 3.298212 -1.202930 -0.234606 20 1 0 0.510083 1.146190 2.342787 21 1 0 0.438368 -1.333677 2.210142 22 1 0 1.079150 -2.438168 0.099424 23 1 0 1.228539 2.426687 0.352706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265186 0.8468668 0.6465399 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5864779232 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683586723 A.U. after 9 cycles Convg = 0.3355D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004130 -0.000044772 0.000051745 2 6 0.001064563 -0.006922226 0.003161707 3 6 -0.002172625 -0.003719011 0.002315542 4 6 0.000031305 0.000032286 -0.000021845 5 8 -0.000021051 0.000022135 -0.000014658 6 1 -0.000021130 0.000288140 0.000004309 7 1 -0.000185204 -0.000100697 0.000023896 8 8 -0.000000277 0.000004094 0.000001148 9 8 0.000013887 0.000023471 0.000002003 10 6 -0.000112975 0.000156591 0.000072823 11 6 0.000165617 -0.000145439 0.000154831 12 6 -0.001171965 0.006572839 -0.003206328 13 6 -0.000006020 0.000120247 0.000044795 14 6 -0.000040754 0.000025322 -0.000006208 15 6 0.002475800 0.003541719 -0.002412967 16 1 0.000066610 0.000001314 -0.000047909 17 1 -0.000029336 0.000023511 -0.000027907 18 1 -0.000051647 0.000055467 -0.000005626 19 1 -0.000030031 0.000009372 -0.000029906 20 1 0.000002420 0.000012130 -0.000008399 21 1 -0.000009280 -0.000007011 0.000003762 22 1 0.000030321 0.000062880 -0.000022704 23 1 -0.000002358 -0.000012359 -0.000032105 ------------------------------------------------------------------- Cartesian Forces: Max 0.006922226 RMS 0.001535130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005118753 RMS 0.000640656 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -5.34D-06 DEPred=-3.80D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 1.79D-02 DXNew= 4.5585D+00 5.3760D-02 Trust test= 1.41D+00 RLast= 1.79D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00129 0.00806 0.01063 0.01113 0.01325 Eigenvalues --- 0.01343 0.01492 0.01665 0.01767 0.02221 Eigenvalues --- 0.02478 0.02712 0.03357 0.03807 0.03881 Eigenvalues --- 0.04738 0.04936 0.05401 0.05438 0.06128 Eigenvalues --- 0.06335 0.06661 0.06991 0.07874 0.08191 Eigenvalues --- 0.08986 0.10379 0.10672 0.11006 0.11738 Eigenvalues --- 0.11865 0.12967 0.15056 0.17229 0.19321 Eigenvalues --- 0.20035 0.21521 0.22434 0.22724 0.24011 Eigenvalues --- 0.26163 0.28066 0.28656 0.29878 0.31422 Eigenvalues --- 0.32254 0.32462 0.33431 0.33829 0.33923 Eigenvalues --- 0.35197 0.35609 0.35872 0.35992 0.36310 Eigenvalues --- 0.41810 0.49755 0.52557 0.54728 0.93498 Eigenvalues --- 0.946331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.64012838D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21977 -0.09467 -0.21039 -0.00691 0.09219 Iteration 1 RMS(Cart)= 0.00075082 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78036 0.00000 -0.00019 0.00028 0.00009 2.78045 R2 2.66244 0.00007 0.00008 -0.00001 0.00007 2.66252 R3 2.27122 0.00001 0.00002 -0.00002 0.00000 2.27122 R4 2.66063 0.00050 0.00023 0.00001 0.00024 2.66087 R5 2.04364 0.00016 0.00010 -0.00019 -0.00009 2.04355 R6 4.42107 -0.00512 0.00000 0.00000 0.00000 4.42107 R7 2.81533 -0.00002 0.00014 -0.00017 -0.00003 2.81530 R8 2.04811 0.00057 0.00066 -0.00015 0.00051 2.04862 R9 3.96984 -0.00391 0.00000 0.00000 0.00000 3.96984 R10 2.62993 0.00005 -0.00009 -0.00005 -0.00014 2.62979 R11 2.27073 0.00000 0.00002 0.00001 0.00002 2.27076 R12 4.90251 -0.00172 0.00070 0.00260 0.00330 4.90581 R13 4.56297 -0.00132 -0.00050 -0.00117 -0.00167 4.56130 R14 2.94356 -0.00006 0.00014 0.00057 0.00071 2.94427 R15 2.87385 -0.00028 -0.00059 -0.00040 -0.00099 2.87286 R16 2.06986 0.00003 0.00024 0.00006 0.00030 2.07015 R17 2.07322 0.00001 -0.00001 0.00005 0.00004 2.07326 R18 2.86078 -0.00010 -0.00024 -0.00024 -0.00049 2.86030 R19 2.07612 0.00000 0.00000 -0.00008 -0.00008 2.07604 R20 2.06873 0.00001 -0.00004 0.00011 0.00007 2.06880 R21 2.64005 -0.00016 -0.00002 -0.00006 -0.00008 2.63996 R22 2.05448 0.00000 -0.00001 0.00005 0.00004 2.05452 R23 2.63337 -0.00046 -0.00029 0.00024 -0.00005 2.63332 R24 2.05377 0.00000 0.00001 -0.00001 0.00000 2.05378 R25 2.66149 -0.00024 0.00017 -0.00006 0.00011 2.66160 R26 2.05325 0.00001 0.00000 0.00001 0.00001 2.05326 R27 2.05594 -0.00001 0.00004 0.00001 0.00005 2.05599 A1 1.87351 0.00000 0.00001 0.00008 0.00009 1.87360 A2 2.29281 0.00001 0.00008 -0.00005 0.00003 2.29284 A3 2.11686 -0.00001 -0.00008 -0.00003 -0.00011 2.11675 A4 1.88424 -0.00005 0.00011 -0.00029 -0.00018 1.88406 A5 2.09892 0.00026 0.00034 -0.00027 0.00008 2.09900 A6 2.21021 -0.00042 -0.00075 0.00010 -0.00065 2.20955 A7 1.85966 -0.00006 -0.00019 0.00025 0.00005 1.85971 A8 2.17127 -0.00049 0.00077 0.00004 0.00081 2.17208 A9 2.06799 0.00038 -0.00018 0.00000 -0.00018 2.06781 A10 1.87972 0.00002 0.00008 -0.00005 0.00002 1.87974 A11 2.27090 -0.00002 -0.00009 0.00003 -0.00006 2.27084 A12 2.13230 -0.00001 0.00001 0.00002 0.00003 2.13233 A13 1.91061 0.00006 0.00000 0.00000 0.00000 1.91061 A14 1.12360 -0.00174 -0.00031 -0.00116 -0.00147 1.12213 A15 1.05273 -0.00132 0.00024 0.00051 0.00074 1.05347 A16 1.96399 -0.00020 0.00015 -0.00039 -0.00024 1.96375 A17 1.93799 0.00006 -0.00007 0.00057 0.00050 1.93849 A18 1.90931 0.00011 0.00044 -0.00011 0.00034 1.90965 A19 1.92719 0.00008 -0.00031 -0.00020 -0.00051 1.92668 A20 1.87019 0.00001 0.00020 0.00017 0.00037 1.87056 A21 1.85031 -0.00004 -0.00042 -0.00004 -0.00046 1.84985 A22 1.96464 -0.00014 -0.00036 -0.00012 -0.00049 1.96416 A23 1.90751 0.00005 0.00059 0.00027 0.00085 1.90836 A24 1.94417 0.00005 -0.00025 -0.00060 -0.00085 1.94332 A25 1.86935 0.00009 -0.00046 0.00100 0.00054 1.86989 A26 1.92779 0.00000 0.00047 -0.00024 0.00023 1.92802 A27 1.84481 -0.00003 0.00003 -0.00023 -0.00020 1.84461 A28 1.41792 -0.00001 0.00027 0.00065 0.00092 1.41885 A29 2.14471 0.00022 -0.00016 -0.00001 -0.00017 2.14454 A30 1.49813 -0.00019 0.00023 -0.00177 -0.00154 1.49659 A31 2.08565 0.00020 0.00019 0.00031 0.00050 2.08615 A32 2.04089 -0.00014 -0.00002 -0.00043 -0.00045 2.04044 A33 2.07992 -0.00009 -0.00031 0.00053 0.00022 2.08014 A34 2.06735 -0.00009 -0.00010 -0.00030 -0.00040 2.06695 A35 2.09714 0.00003 -0.00004 0.00006 0.00002 2.09716 A36 2.09639 0.00007 0.00027 -0.00007 0.00020 2.09658 A37 2.06006 -0.00011 -0.00015 -0.00024 -0.00038 2.05968 A38 2.09691 0.00003 -0.00003 0.00012 0.00009 2.09700 A39 2.09644 0.00007 0.00000 0.00005 0.00005 2.09649 A40 1.51372 -0.00007 -0.00002 -0.00005 -0.00007 1.51365 A41 2.24045 -0.00014 0.00066 0.00026 0.00093 2.24139 A42 1.43876 0.00008 -0.00032 -0.00064 -0.00096 1.43780 A43 2.05769 0.00033 -0.00006 0.00027 0.00020 2.05789 A44 2.02177 -0.00009 -0.00007 0.00011 0.00004 2.02181 A45 2.05842 -0.00020 -0.00009 -0.00014 -0.00023 2.05820 D1 0.07231 0.00007 -0.00027 -0.00018 -0.00044 0.07186 D2 2.79944 -0.00052 -0.00111 -0.00115 -0.00226 2.79719 D3 -3.07249 0.00021 0.00045 -0.00007 0.00038 -3.07211 D4 -0.34536 -0.00037 -0.00039 -0.00104 -0.00143 -0.34679 D5 -0.15795 -0.00011 0.00015 0.00005 0.00019 -0.15776 D6 2.98646 -0.00024 -0.00049 -0.00005 -0.00053 2.98592 D7 0.03418 -0.00001 0.00027 0.00023 0.00049 0.03467 D8 2.54332 -0.00009 0.00074 0.00067 0.00141 2.54473 D9 -2.65909 0.00041 0.00082 0.00140 0.00222 -2.65687 D10 -0.14994 0.00032 0.00129 0.00184 0.00313 -0.14681 D11 1.73717 -0.00060 0.00046 0.00104 0.00150 1.73867 D12 -1.90210 -0.00117 -0.00025 -0.00025 -0.00050 -1.90260 D13 -0.13064 -0.00005 -0.00019 -0.00020 -0.00039 -0.13103 D14 3.03573 -0.00014 -0.00011 -0.00025 -0.00036 3.03536 D15 -2.68399 0.00039 -0.00104 -0.00062 -0.00165 -2.68564 D16 0.48238 0.00030 -0.00096 -0.00067 -0.00163 0.48075 D17 2.03404 0.00095 -0.00057 0.00020 -0.00036 2.03367 D18 -1.80816 0.00066 0.00001 0.00077 0.00078 -1.80738 D19 0.17934 0.00011 0.00003 0.00008 0.00011 0.17945 D20 -2.98463 0.00019 -0.00004 0.00012 0.00008 -2.98455 D21 2.04641 0.00017 0.00042 -0.00022 0.00019 2.04660 D22 -0.04068 -0.00010 0.00004 -0.00102 -0.00098 -0.04166 D23 -2.17584 0.00007 0.00030 -0.00040 -0.00009 -2.17593 D24 -2.00068 0.00011 -0.00007 -0.00045 -0.00051 -2.00120 D25 0.15547 0.00043 0.00014 -0.00001 0.00013 0.15560 D26 2.24720 0.00019 -0.00003 -0.00066 -0.00069 2.24651 D27 0.02963 -0.00010 -0.00024 0.00011 -0.00014 0.02949 D28 2.10444 -0.00005 -0.00065 0.00146 0.00080 2.10524 D29 -2.14674 -0.00003 -0.00040 0.00099 0.00058 -2.14616 D30 2.19995 -0.00011 -0.00060 -0.00001 -0.00061 2.19934 D31 -2.00843 -0.00006 -0.00101 0.00134 0.00033 -2.00810 D32 0.02358 -0.00004 -0.00076 0.00087 0.00011 0.02369 D33 -2.04702 -0.00005 -0.00089 0.00021 -0.00067 -2.04769 D34 0.02779 0.00000 -0.00130 0.00156 0.00026 0.02805 D35 2.05980 0.00001 -0.00105 0.00109 0.00005 2.05985 D36 1.65584 -0.00010 0.00061 -0.00026 0.00035 1.65620 D37 -0.65352 -0.00002 -0.00016 -0.00065 -0.00081 -0.65433 D38 3.05156 -0.00003 0.00025 -0.00102 -0.00076 3.05080 D39 -0.52042 -0.00008 0.00083 -0.00056 0.00027 -0.52015 D40 -2.82979 0.00000 0.00007 -0.00096 -0.00089 -2.83068 D41 0.87529 -0.00002 0.00047 -0.00132 -0.00085 0.87444 D42 -2.52798 -0.00007 0.00138 -0.00051 0.00087 -2.52711 D43 1.44583 0.00001 0.00062 -0.00090 -0.00029 1.44555 D44 -1.13227 -0.00001 0.00102 -0.00127 -0.00025 -1.13251 D45 -1.55342 -0.00018 0.00041 -0.00018 0.00023 -1.55319 D46 0.59255 0.00010 0.00041 0.00024 0.00065 0.59321 D47 -2.96283 0.00001 0.00000 0.00140 0.00139 -2.96144 D48 2.63280 -0.00021 0.00020 -0.00109 -0.00089 2.63190 D49 -1.50442 0.00008 0.00020 -0.00067 -0.00047 -1.50488 D50 1.22338 -0.00002 -0.00021 0.00048 0.00027 1.22365 D51 0.63191 -0.00022 0.00018 -0.00125 -0.00107 0.63083 D52 2.77788 0.00007 0.00018 -0.00083 -0.00065 2.77723 D53 -0.77751 -0.00003 -0.00023 0.00032 0.00009 -0.77742 D54 1.10899 0.00022 0.00038 0.00110 0.00148 1.11047 D55 -1.80754 0.00020 -0.00034 0.00264 0.00231 -1.80523 D56 -0.61988 -0.00006 -0.00002 -0.00002 -0.00004 -0.61992 D57 2.74677 -0.00009 -0.00074 0.00153 0.00079 2.74756 D58 2.94475 0.00005 0.00033 -0.00097 -0.00064 2.94411 D59 0.02822 0.00003 -0.00038 0.00058 0.00019 0.02841 D60 -0.04516 0.00000 -0.00053 -0.00046 -0.00099 -0.04615 D61 -2.92738 0.00004 0.00022 -0.00020 0.00003 -2.92735 D62 2.87148 0.00002 0.00015 -0.00199 -0.00184 2.86963 D63 -0.01074 0.00006 0.00090 -0.00172 -0.00083 -0.01157 D64 -1.21770 -0.00002 0.00009 0.00047 0.00055 -1.21715 D65 0.69662 0.00010 0.00055 0.00090 0.00145 0.69806 D66 -3.02037 0.00016 0.00015 0.00135 0.00150 -3.01887 D67 1.66459 -0.00006 -0.00066 0.00021 -0.00046 1.66414 D68 -2.70428 0.00005 -0.00020 0.00064 0.00044 -2.70384 D69 -0.13808 0.00011 -0.00061 0.00109 0.00049 -0.13759 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003209 0.001800 NO RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-1.571486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446594 0.896310 0.594290 2 6 0 0.693337 0.102536 -0.389273 3 6 0 -0.674471 0.394574 -0.226551 4 6 0 -0.763895 1.424701 0.845984 5 8 0 0.506713 1.577904 1.392522 6 1 0 1.175225 -0.245734 -1.292554 7 1 0 -1.395131 0.427001 -1.035767 8 8 0 -1.713098 2.040297 1.250924 9 8 0 2.627832 1.018075 0.779662 10 6 0 -1.377236 -2.266471 -0.355319 11 6 0 0.120709 -2.689643 -0.422964 12 6 0 0.968542 -1.990949 0.618190 13 6 0 0.416643 -1.688115 1.865320 14 6 0 -0.925894 -1.319489 1.924785 15 6 0 -1.638188 -1.217818 0.713978 16 1 0 0.202651 -3.769088 -0.235899 17 1 0 0.534962 -2.530347 -1.423725 18 1 0 -1.731222 -1.913819 -1.330204 19 1 0 -1.992404 -3.140766 -0.108631 20 1 0 1.062705 -1.535970 2.725910 21 1 0 -1.333734 -0.888762 2.835119 22 1 0 -2.649620 -0.818532 0.749800 23 1 0 2.046647 -2.098059 0.527461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471349 0.000000 3 C 2.329042 1.408071 0.000000 4 C 2.286658 2.323253 1.489795 0.000000 5 O 1.408943 2.320847 2.327416 1.391625 0.000000 6 H 2.222181 1.081399 2.228841 3.335249 3.313940 7 H 3.309492 2.210189 1.084082 2.221452 3.292139 8 O 3.423963 3.498012 2.443374 1.201633 2.271876 9 O 1.201879 2.438624 3.508051 3.416658 2.277751 10 C 4.344992 3.146525 2.755289 3.929894 4.624222 11 C 3.956241 2.850492 3.191127 4.395519 4.653703 12 C 2.926666 2.339530 3.017251 3.836651 3.680977 13 C 3.058688 2.892435 3.147069 3.481715 3.301293 14 C 3.508373 3.162108 2.762150 2.953072 3.275752 15 C 3.741623 2.897673 2.100751 2.786525 3.588466 16 H 4.899240 3.905608 4.255058 5.392600 5.597726 17 H 4.079882 2.833240 3.383951 4.741415 4.980941 18 H 4.658220 3.290825 2.768294 4.100882 4.961222 19 H 5.349653 4.220305 3.774848 4.823278 5.546611 20 H 3.256864 3.539138 3.932150 3.954259 3.432676 21 H 3.992245 3.935530 3.384583 3.103786 3.398937 22 H 4.443404 3.649824 2.515174 2.932117 4.014778 23 H 3.054632 2.741253 3.766462 4.517792 4.078288 6 7 8 9 10 6 H 0.000000 7 H 2.669315 0.000000 8 O 4.476341 2.816519 0.000000 9 O 2.828668 4.453020 4.484495 0.000000 10 C 3.387748 2.778150 4.608803 5.302546 0.000000 11 C 2.800158 3.519485 5.342011 4.634561 1.558040 12 C 2.596042 3.764175 4.882877 3.439992 2.554664 13 C 3.553600 4.021510 4.337549 3.659437 2.912685 14 C 3.989852 3.469190 3.515955 4.405052 2.509853 15 C 3.589764 2.413734 3.302913 4.816893 1.520252 16 H 3.804792 4.560687 6.295212 5.461667 2.183613 17 H 2.376257 3.552701 5.753113 4.671865 2.206269 18 H 3.351322 2.383084 4.722031 5.661174 1.095477 19 H 4.451601 3.734337 5.363749 6.279459 1.097123 20 H 4.222016 4.903512 4.761339 3.572206 3.997614 21 H 4.872991 4.088858 3.351564 4.853343 3.475467 22 H 4.373642 2.512637 3.049771 5.587980 2.221885 23 H 2.739149 4.545927 5.637825 3.179886 3.539864 11 12 13 14 15 11 C 0.000000 12 C 1.513604 0.000000 13 C 2.515329 1.397009 0.000000 14 C 2.912839 2.397277 1.393494 0.000000 15 C 2.559810 2.720652 2.401894 1.408458 0.000000 16 H 1.098594 2.116090 2.965024 3.455823 3.286326 17 H 1.094762 2.156006 3.397230 3.848740 3.318899 18 H 2.203324 3.330303 3.856895 3.405398 2.161424 19 H 2.183475 3.258458 3.436595 2.930747 2.121293 20 H 3.483350 2.158323 1.086812 2.154806 3.382885 21 H 3.996709 3.380838 2.154830 1.086539 2.167997 22 H 3.542761 3.805651 3.376763 2.145410 1.087983 23 H 2.227671 1.087205 2.148217 3.375602 3.793102 16 17 18 19 20 16 H 0.000000 17 H 1.748096 0.000000 18 H 2.894718 2.350414 0.000000 19 H 2.286757 2.913703 1.750958 0.000000 20 H 3.807732 4.299625 4.939723 4.465835 0.000000 21 H 4.481954 4.931996 4.307976 3.764444 2.484698 22 H 4.220526 4.218541 2.523791 2.561563 4.266273 23 H 2.602956 2.505832 4.213924 4.219690 2.473311 21 22 23 21 H 0.000000 22 H 2.466789 0.000000 23 H 4.267864 4.872530 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496180 1.169615 -0.224567 2 6 0 -0.375230 0.704510 -1.056443 3 6 0 -0.360399 -0.702931 -1.017036 4 6 0 -1.523856 -1.116507 -0.183483 5 8 0 -2.074189 0.033183 0.375057 6 1 0 0.013482 1.331483 -1.847159 7 1 0 -0.067486 -1.336604 -1.846430 8 8 0 -1.962331 -2.211763 0.044716 9 8 0 -1.927038 2.272173 -0.016627 10 6 0 2.366222 -0.779239 -0.628017 11 6 0 2.427542 0.775209 -0.541879 12 6 0 1.363900 1.348139 0.369940 13 6 0 0.969991 0.632333 1.503118 14 6 0 0.925395 -0.758363 1.426963 15 6 0 1.226345 -1.363140 0.191071 16 1 0 3.401383 1.078878 -0.134044 17 1 0 2.367038 1.232006 -1.534945 18 1 0 2.298497 -1.113579 -1.669026 19 1 0 3.298371 -1.203351 -0.234437 20 1 0 0.509135 1.147756 2.341635 21 1 0 0.439236 -1.332515 2.210906 22 1 0 1.078595 -2.437189 0.099990 23 1 0 1.227825 2.426617 0.350338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265993 0.8467116 0.6464772 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5726062276 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683588251 A.U. after 8 cycles Convg = 0.6361D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008505 0.000061806 -0.000008155 2 6 0.000847224 -0.006892676 0.003190300 3 6 -0.002280492 -0.003737567 0.002264492 4 6 -0.000015180 -0.000013417 -0.000023142 5 8 0.000020413 -0.000010114 -0.000003554 6 1 0.000038150 0.000186272 0.000015896 7 1 0.000017632 -0.000060943 0.000111227 8 8 0.000000689 0.000008828 0.000005639 9 8 0.000004538 -0.000027976 0.000015113 10 6 -0.000031034 0.000000515 -0.000155821 11 6 -0.000097576 0.000006745 -0.000045342 12 6 -0.000854210 0.006604894 -0.003265254 13 6 -0.000027196 0.000116801 0.000027763 14 6 -0.000003880 0.000136887 -0.000041814 15 6 0.002295879 0.003680873 -0.002181758 16 1 -0.000005518 -0.000009205 0.000009187 17 1 0.000023238 0.000019426 0.000014011 18 1 0.000054792 -0.000010624 0.000031972 19 1 0.000008332 -0.000001278 0.000010254 20 1 -0.000011606 -0.000031739 0.000004911 21 1 -0.000006317 -0.000002743 0.000000080 22 1 0.000021665 0.000016799 -0.000008349 23 1 -0.000008048 -0.000041566 0.000032344 ------------------------------------------------------------------- Cartesian Forces: Max 0.006892676 RMS 0.001529617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005130048 RMS 0.000641744 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -1.53D-06 DEPred=-1.57D-06 R= 9.72D-01 SS= 1.41D+00 RLast= 9.71D-03 DXNew= 4.5585D+00 2.9125D-02 Trust test= 9.72D-01 RLast= 9.71D-03 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00129 0.00752 0.01009 0.01102 0.01321 Eigenvalues --- 0.01340 0.01463 0.01619 0.01770 0.02313 Eigenvalues --- 0.02433 0.02704 0.03337 0.03751 0.03877 Eigenvalues --- 0.04756 0.04943 0.05432 0.05594 0.06092 Eigenvalues --- 0.06274 0.06657 0.06988 0.07806 0.08234 Eigenvalues --- 0.08972 0.10103 0.10649 0.11037 0.11619 Eigenvalues --- 0.11846 0.12753 0.15511 0.17265 0.19248 Eigenvalues --- 0.19970 0.21487 0.22506 0.22749 0.24011 Eigenvalues --- 0.26155 0.28539 0.29119 0.30214 0.31496 Eigenvalues --- 0.32366 0.33048 0.33389 0.33913 0.34380 Eigenvalues --- 0.35596 0.35816 0.35878 0.36155 0.37213 Eigenvalues --- 0.41829 0.49723 0.52705 0.54609 0.93509 Eigenvalues --- 0.946161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.07221217D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93331 0.21841 -0.11829 -0.10151 0.06808 Iteration 1 RMS(Cart)= 0.00048990 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78045 -0.00001 -0.00012 0.00018 0.00006 2.78051 R2 2.66252 0.00005 0.00008 -0.00012 -0.00004 2.66248 R3 2.27122 0.00000 0.00002 -0.00001 0.00000 2.27122 R4 2.66087 0.00046 0.00013 -0.00004 0.00008 2.66095 R5 2.04355 0.00027 0.00004 -0.00010 -0.00006 2.04349 R6 4.42107 -0.00513 0.00000 0.00000 0.00000 4.42107 R7 2.81530 -0.00004 0.00007 -0.00015 -0.00008 2.81522 R8 2.04862 0.00040 0.00013 0.00018 0.00031 2.04892 R9 3.96984 -0.00393 0.00000 0.00000 0.00000 3.96984 R10 2.62979 0.00008 -0.00007 0.00012 0.00005 2.62984 R11 2.27076 0.00001 0.00001 0.00000 0.00001 2.27077 R12 4.90581 -0.00178 0.00022 0.00135 0.00157 4.90738 R13 4.56130 -0.00132 -0.00033 -0.00064 -0.00098 4.56032 R14 2.94427 -0.00023 0.00004 -0.00006 -0.00002 2.94425 R15 2.87286 -0.00004 -0.00014 0.00006 -0.00008 2.87278 R16 2.07015 -0.00006 0.00015 -0.00028 -0.00012 2.07003 R17 2.07326 0.00000 -0.00001 0.00001 0.00001 2.07327 R18 2.86030 0.00000 -0.00009 0.00009 0.00001 2.86030 R19 2.07604 0.00001 0.00001 0.00002 0.00003 2.07607 R20 2.06880 0.00000 -0.00002 0.00000 -0.00002 2.06878 R21 2.63996 -0.00011 0.00005 0.00010 0.00015 2.64011 R22 2.05452 0.00000 -0.00001 0.00000 -0.00001 2.05451 R23 2.63332 -0.00040 -0.00012 -0.00004 -0.00016 2.63316 R24 2.05378 0.00000 0.00000 -0.00001 -0.00001 2.05377 R25 2.66160 -0.00026 0.00003 -0.00010 -0.00007 2.66153 R26 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R27 2.05599 -0.00002 0.00001 -0.00002 -0.00001 2.05598 A1 1.87360 0.00001 0.00001 0.00004 0.00005 1.87364 A2 2.29284 -0.00002 0.00005 -0.00011 -0.00006 2.29278 A3 2.11675 0.00001 -0.00006 0.00007 0.00001 2.11676 A4 1.88406 -0.00006 0.00004 -0.00014 -0.00010 1.88396 A5 2.09900 0.00023 0.00012 -0.00048 -0.00036 2.09865 A6 2.20955 -0.00038 -0.00018 0.00027 0.00008 2.20963 A7 1.85971 -0.00003 -0.00007 0.00015 0.00008 1.85979 A8 2.17208 -0.00053 0.00025 0.00004 0.00028 2.17236 A9 2.06781 0.00039 -0.00006 0.00018 0.00012 2.06793 A10 1.87974 0.00000 0.00004 -0.00007 -0.00003 1.87971 A11 2.27084 0.00000 -0.00005 0.00011 0.00006 2.27090 A12 2.13233 0.00000 0.00001 -0.00004 -0.00003 2.13231 A13 1.91061 0.00006 0.00001 0.00000 0.00001 1.91062 A14 1.12213 -0.00172 -0.00010 -0.00061 -0.00070 1.12143 A15 1.05347 -0.00134 0.00015 0.00028 0.00043 1.05391 A16 1.96375 -0.00019 0.00000 0.00001 0.00001 1.96376 A17 1.93849 -0.00001 -0.00001 -0.00011 -0.00013 1.93837 A18 1.90965 0.00010 0.00020 -0.00015 0.00004 1.90969 A19 1.92668 0.00013 -0.00007 0.00020 0.00013 1.92682 A20 1.87056 0.00000 0.00004 -0.00017 -0.00013 1.87043 A21 1.84985 -0.00002 -0.00015 0.00023 0.00008 1.84993 A22 1.96416 -0.00008 -0.00009 -0.00014 -0.00022 1.96393 A23 1.90836 -0.00003 0.00014 -0.00007 0.00007 1.90844 A24 1.94332 0.00009 0.00001 0.00026 0.00027 1.94359 A25 1.86989 0.00008 -0.00030 0.00002 -0.00028 1.86962 A26 1.92802 -0.00005 0.00017 -0.00016 0.00000 1.92803 A27 1.84461 -0.00001 0.00006 0.00010 0.00015 1.84476 A28 1.41885 -0.00003 0.00021 0.00042 0.00063 1.41948 A29 2.14454 0.00020 -0.00003 -0.00023 -0.00026 2.14428 A30 1.49659 -0.00012 0.00035 0.00033 0.00068 1.49726 A31 2.08615 0.00015 -0.00007 0.00005 -0.00001 2.08614 A32 2.04044 -0.00007 0.00008 -0.00005 0.00003 2.04048 A33 2.08014 -0.00011 -0.00022 -0.00022 -0.00043 2.07971 A34 2.06695 -0.00006 -0.00002 0.00003 0.00001 2.06697 A35 2.09716 0.00002 -0.00002 -0.00004 -0.00006 2.09711 A36 2.09658 0.00005 0.00013 -0.00002 0.00011 2.09669 A37 2.05968 -0.00011 -0.00007 -0.00016 -0.00023 2.05945 A38 2.09700 0.00003 -0.00001 0.00013 0.00011 2.09711 A39 2.09649 0.00007 0.00004 0.00010 0.00013 2.09662 A40 1.51365 -0.00006 0.00026 -0.00027 -0.00002 1.51363 A41 2.24139 -0.00019 -0.00002 -0.00004 -0.00005 2.24134 A42 1.43780 0.00011 -0.00021 -0.00043 -0.00064 1.43716 A43 2.05789 0.00030 0.00007 0.00042 0.00049 2.05838 A44 2.02181 -0.00007 -0.00013 0.00006 -0.00006 2.02175 A45 2.05820 -0.00017 0.00000 -0.00008 -0.00007 2.05813 D1 0.07186 0.00010 0.00001 -0.00013 -0.00012 0.07174 D2 2.79719 -0.00046 -0.00009 -0.00080 -0.00090 2.79629 D3 -3.07211 0.00018 0.00026 -0.00040 -0.00014 -3.07225 D4 -0.34679 -0.00039 0.00016 -0.00107 -0.00092 -0.34771 D5 -0.15776 -0.00014 0.00007 -0.00001 0.00007 -0.15769 D6 2.98592 -0.00020 -0.00015 0.00023 0.00008 2.98601 D7 0.03467 -0.00004 -0.00009 0.00022 0.00013 0.03480 D8 2.54473 -0.00012 0.00003 0.00085 0.00089 2.54562 D9 -2.65687 0.00038 -0.00008 0.00118 0.00111 -2.65576 D10 -0.14681 0.00030 0.00005 0.00182 0.00186 -0.14494 D11 1.73867 -0.00068 0.00006 0.00026 0.00031 1.73898 D12 -1.90260 -0.00123 0.00001 -0.00070 -0.00070 -1.90330 D13 -0.13103 -0.00004 0.00013 -0.00022 -0.00009 -0.13111 D14 3.03536 -0.00014 0.00008 -0.00032 -0.00024 3.03512 D15 -2.68564 0.00042 -0.00012 -0.00074 -0.00086 -2.68650 D16 0.48075 0.00032 -0.00017 -0.00084 -0.00101 0.47974 D17 2.03367 0.00095 -0.00020 -0.00044 -0.00063 2.03304 D18 -1.80738 0.00066 -0.00004 0.00024 0.00020 -1.80718 D19 0.17945 0.00012 -0.00013 0.00013 0.00001 0.17945 D20 -2.98455 0.00021 -0.00008 0.00023 0.00015 -2.98440 D21 2.04660 0.00009 0.00038 -0.00044 -0.00005 2.04655 D22 -0.04166 -0.00010 0.00033 -0.00073 -0.00040 -0.04206 D23 -2.17593 0.00005 0.00036 -0.00062 -0.00027 -2.17620 D24 -2.00120 0.00013 0.00023 -0.00027 -0.00004 -2.00124 D25 0.15560 0.00040 0.00054 0.00003 0.00058 0.15618 D26 2.24651 0.00020 0.00038 -0.00044 -0.00007 2.24645 D27 0.02949 -0.00010 -0.00054 -0.00045 -0.00099 0.02850 D28 2.10524 -0.00007 -0.00087 -0.00055 -0.00143 2.10381 D29 -2.14616 -0.00004 -0.00071 -0.00033 -0.00103 -2.14719 D30 2.19934 -0.00007 -0.00064 -0.00026 -0.00090 2.19844 D31 -2.00810 -0.00004 -0.00097 -0.00037 -0.00134 -2.00944 D32 0.02369 -0.00002 -0.00081 -0.00014 -0.00095 0.02274 D33 -2.04769 -0.00004 -0.00072 -0.00014 -0.00086 -2.04855 D34 0.02805 -0.00001 -0.00105 -0.00024 -0.00129 0.02676 D35 2.05985 0.00002 -0.00088 -0.00002 -0.00090 2.05895 D36 1.65620 -0.00014 0.00043 0.00044 0.00087 1.65707 D37 -0.65433 0.00001 0.00024 0.00050 0.00075 -0.65358 D38 3.05080 -0.00003 0.00033 -0.00018 0.00015 3.05095 D39 -0.52015 -0.00009 0.00050 0.00043 0.00093 -0.51922 D40 -2.83068 0.00006 0.00031 0.00049 0.00080 -2.82987 D41 0.87444 0.00002 0.00040 -0.00019 0.00021 0.87466 D42 -2.52711 -0.00013 0.00069 0.00015 0.00084 -2.52627 D43 1.44555 0.00001 0.00051 0.00021 0.00072 1.44626 D44 -1.13251 -0.00003 0.00060 -0.00048 0.00012 -1.13239 D45 -1.55319 -0.00018 0.00049 0.00034 0.00082 -1.55237 D46 0.59321 0.00006 0.00056 0.00032 0.00088 0.59409 D47 -2.96144 -0.00004 -0.00001 -0.00028 -0.00028 -2.96173 D48 2.63190 -0.00015 0.00056 0.00049 0.00105 2.63295 D49 -1.50488 0.00009 0.00063 0.00047 0.00110 -1.50378 D50 1.22365 -0.00001 0.00006 -0.00012 -0.00006 1.22359 D51 0.63083 -0.00016 0.00057 0.00045 0.00102 0.63185 D52 2.77723 0.00008 0.00064 0.00043 0.00107 2.77830 D53 -0.77742 -0.00002 0.00007 -0.00017 -0.00009 -0.77751 D54 1.11047 0.00017 -0.00003 0.00007 0.00004 1.11051 D55 -1.80523 0.00013 -0.00047 0.00020 -0.00027 -1.80550 D56 -0.61992 -0.00003 -0.00025 -0.00039 -0.00063 -0.62056 D57 2.74756 -0.00007 -0.00069 -0.00026 -0.00095 2.74661 D58 2.94411 0.00007 0.00026 0.00018 0.00044 2.94456 D59 0.02841 0.00003 -0.00018 0.00031 0.00013 0.02854 D60 -0.04615 0.00002 -0.00008 0.00054 0.00046 -0.04568 D61 -2.92735 0.00004 0.00012 0.00026 0.00038 -2.92697 D62 2.86963 0.00006 0.00034 0.00041 0.00075 2.87039 D63 -0.01157 0.00007 0.00054 0.00013 0.00067 -0.01090 D64 -1.21715 -0.00002 -0.00036 -0.00059 -0.00095 -1.21810 D65 0.69806 0.00004 0.00009 -0.00061 -0.00052 0.69754 D66 -3.01887 0.00012 -0.00005 0.00014 0.00009 -3.01878 D67 1.66414 -0.00004 -0.00056 -0.00030 -0.00087 1.66327 D68 -2.70384 0.00002 -0.00012 -0.00032 -0.00044 -2.70427 D69 -0.13759 0.00011 -0.00025 0.00043 0.00018 -0.13741 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-4.517996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446448 0.896287 0.594369 2 6 0 0.693156 0.102721 -0.389380 3 6 0 -0.674667 0.394770 -0.226406 4 6 0 -0.764019 1.424722 0.846241 5 8 0 0.506650 1.577789 1.392738 6 1 0 1.175128 -0.244516 -1.292977 7 1 0 -1.395906 0.426739 -1.035341 8 8 0 -1.713128 2.040424 1.251254 9 8 0 2.627701 1.017906 0.779746 10 6 0 -1.377089 -2.266413 -0.355598 11 6 0 0.120711 -2.690116 -0.422943 12 6 0 0.968484 -1.990847 0.617878 13 6 0 0.416690 -1.687981 1.865134 14 6 0 -0.925709 -1.319195 1.924729 15 6 0 -1.637958 -1.218005 0.713901 16 1 0 0.202425 -3.769396 -0.234729 17 1 0 0.535275 -2.531761 -1.423711 18 1 0 -1.730547 -1.913470 -1.330496 19 1 0 -1.992677 -3.140500 -0.109206 20 1 0 1.062870 -1.536264 2.725706 21 1 0 -1.333440 -0.888128 2.834949 22 1 0 -2.649309 -0.818510 0.749593 23 1 0 2.046578 -2.098418 0.527607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471380 0.000000 3 C 2.329017 1.408116 0.000000 4 C 2.286668 2.323318 1.489750 0.000000 5 O 1.408921 2.320896 2.327375 1.391650 0.000000 6 H 2.221963 1.081369 2.228902 3.335102 3.313718 7 H 3.309895 2.210528 1.084244 2.221621 3.292447 8 O 3.423955 3.498082 2.443370 1.201637 2.271886 9 O 1.201879 2.438623 3.508029 3.416678 2.277737 10 C 4.344820 3.146402 2.755355 3.929980 4.624180 11 C 3.956613 2.851098 3.191829 4.396074 4.654102 12 C 2.926524 2.339530 3.017272 3.836643 3.680878 13 C 3.058379 2.892383 3.146975 3.481543 3.300986 14 C 3.507898 3.161909 2.761899 2.952688 3.275239 15 C 3.741401 2.897523 2.100751 2.786627 3.588403 16 H 4.899346 3.906151 4.255542 5.392714 5.597641 17 H 4.080979 2.834653 3.385569 4.742848 4.982129 18 H 4.657589 3.290146 2.768008 4.100718 4.960841 19 H 5.349602 4.220270 3.774788 4.823249 5.546596 20 H 3.256844 3.539311 3.932288 3.954409 3.432712 21 H 3.991505 3.935120 3.384037 3.102979 3.398037 22 H 4.442955 3.649383 2.514723 2.931851 4.014470 23 H 3.054974 2.741829 3.766921 4.518130 4.078520 6 7 8 9 10 6 H 0.000000 7 H 2.669677 0.000000 8 O 4.476169 2.816580 0.000000 9 O 2.828402 4.453474 4.484491 0.000000 10 C 3.388298 2.777674 4.609093 5.302272 0.000000 11 C 2.801735 3.519935 5.342650 4.634748 1.558032 12 C 2.596871 3.764066 4.882966 3.439737 2.554467 13 C 3.554221 4.021231 4.337508 3.659025 2.912708 14 C 3.990249 3.468629 3.515770 4.404515 2.510150 15 C 3.590084 2.413218 3.303295 4.816584 1.520210 16 H 3.806681 4.561051 6.295355 5.461628 2.183673 17 H 2.378654 3.554295 5.754618 4.672644 2.206448 18 H 3.351084 2.382368 4.722183 5.660425 1.095412 19 H 4.452306 3.733504 5.363858 6.279368 1.097126 20 H 4.222681 4.903512 4.761603 3.572008 3.997618 21 H 4.873082 4.088022 3.350921 4.852572 3.475797 22 H 4.373543 2.511504 3.049853 5.587500 2.221803 23 H 2.740603 4.546418 5.638179 3.180055 3.539741 11 12 13 14 15 11 C 0.000000 12 C 1.513607 0.000000 13 C 2.515387 1.397087 0.000000 14 C 2.913071 2.397279 1.393409 0.000000 15 C 2.559774 2.720303 2.401622 1.408419 0.000000 16 H 1.098611 2.115897 2.964391 3.455347 3.285803 17 H 1.094749 2.156001 3.397429 3.849265 3.319380 18 H 2.203176 3.329702 3.856620 3.405498 2.161436 19 H 2.183503 3.258655 3.436987 2.931291 2.121159 20 H 3.483250 2.158355 1.086808 2.154792 3.382768 21 H 3.996947 3.380866 2.154823 1.086538 2.168040 22 H 3.542705 3.805279 3.376501 2.145327 1.087980 23 H 2.227693 1.087201 2.148015 3.375445 3.792840 16 17 18 19 20 16 H 0.000000 17 H 1.748201 0.000000 18 H 2.895090 2.350515 0.000000 19 H 2.286862 2.913594 1.750961 0.000000 20 H 3.806760 4.299655 4.939457 4.466170 0.000000 21 H 4.481463 4.932526 4.308127 3.765080 2.484817 22 H 4.220070 4.219010 2.523852 2.561315 4.266200 23 H 2.602734 2.505886 4.213481 4.219840 2.472921 21 22 23 21 H 0.000000 22 H 2.466794 0.000000 23 H 4.267687 4.872247 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495794 1.169898 -0.224689 2 6 0 -0.375031 0.704416 -1.056660 3 6 0 -0.360640 -0.703067 -1.016993 4 6 0 -1.524174 -1.116221 -0.183417 5 8 0 -2.074135 0.033717 0.375039 6 1 0 0.012994 1.331156 -1.847857 7 1 0 -0.067285 -1.337313 -1.846004 8 8 0 -1.963108 -2.211295 0.044799 9 8 0 -1.926241 2.272622 -0.016774 10 6 0 2.366047 -0.779708 -0.628038 11 6 0 2.428261 0.774675 -0.541515 12 6 0 1.364202 1.347747 0.369732 13 6 0 0.969894 0.632143 1.502995 14 6 0 0.924720 -0.758456 1.426951 15 6 0 1.226096 -1.363174 0.191179 16 1 0 3.401817 1.077722 -0.132494 17 1 0 2.368817 1.231989 -1.534393 18 1 0 2.297949 -1.113592 -1.669101 19 1 0 3.297995 -1.204495 -0.234700 20 1 0 0.509466 1.147912 2.341530 21 1 0 0.437989 -1.332427 2.210669 22 1 0 1.077871 -2.437140 0.099927 23 1 0 1.228776 2.426312 0.350645 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266618 0.8466974 0.6464735 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5756792162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683588736 A.U. after 8 cycles Convg = 0.2969D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012475 0.000065316 -0.000009534 2 6 0.000825094 -0.006860858 0.003216447 3 6 -0.002343134 -0.003788209 0.002165259 4 6 -0.000005130 0.000001449 -0.000024535 5 8 0.000011885 -0.000012705 -0.000000907 6 1 0.000031864 0.000128956 -0.000002689 7 1 0.000124298 -0.000024632 0.000178097 8 8 -0.000000761 -0.000003852 0.000006375 9 8 0.000001691 -0.000023262 0.000014791 10 6 0.000006397 -0.000046459 -0.000118633 11 6 -0.000083306 0.000034406 0.000019578 12 6 -0.000828216 0.006582895 -0.003190026 13 6 0.000030414 0.000092078 0.000012285 14 6 -0.000013980 0.000081713 -0.000057909 15 6 0.002220837 0.003794309 -0.002189606 16 1 -0.000012431 -0.000003068 -0.000014115 17 1 0.000006201 0.000025200 0.000000847 18 1 0.000021143 0.000011584 0.000009602 19 1 0.000012065 -0.000007549 -0.000005833 20 1 -0.000007478 -0.000007325 0.000000347 21 1 -0.000017369 -0.000015284 -0.000003528 22 1 0.000008097 -0.000000624 -0.000003502 23 1 -0.000000657 -0.000024078 -0.000002811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006860858 RMS 0.001527840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005127307 RMS 0.000641093 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= -4.85D-07 DEPred=-4.52D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.59D-03 DXMaxT set to 2.71D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 0 ITU= 1 0 1 0 1 0 Eigenvalues --- 0.00131 0.00790 0.00924 0.01166 0.01327 Eigenvalues --- 0.01367 0.01443 0.01511 0.01771 0.02026 Eigenvalues --- 0.02485 0.02867 0.03335 0.03781 0.03877 Eigenvalues --- 0.04739 0.04951 0.05442 0.05478 0.05889 Eigenvalues --- 0.06327 0.06785 0.07368 0.07725 0.08253 Eigenvalues --- 0.08893 0.09840 0.10933 0.11051 0.11537 Eigenvalues --- 0.11876 0.12559 0.15611 0.17527 0.18913 Eigenvalues --- 0.19500 0.21466 0.22591 0.22751 0.24018 Eigenvalues --- 0.26208 0.28173 0.29122 0.29986 0.31869 Eigenvalues --- 0.32364 0.33053 0.33373 0.33916 0.34994 Eigenvalues --- 0.35608 0.35844 0.35944 0.36258 0.39531 Eigenvalues --- 0.41993 0.49738 0.52061 0.54330 0.93505 Eigenvalues --- 0.946211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.99993596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36818 -0.19941 -0.24779 0.05311 0.02591 Iteration 1 RMS(Cart)= 0.00043213 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78051 -0.00001 0.00005 0.00007 0.00012 2.78062 R2 2.66248 0.00005 -0.00002 0.00001 -0.00001 2.66247 R3 2.27122 0.00000 -0.00001 -0.00001 -0.00001 2.27121 R4 2.66095 0.00044 0.00004 -0.00009 -0.00004 2.66091 R5 2.04349 0.00030 -0.00006 0.00005 -0.00002 2.04348 R6 4.42107 -0.00513 0.00000 0.00000 0.00000 4.42107 R7 2.81522 -0.00005 -0.00003 -0.00009 -0.00011 2.81511 R8 2.04892 0.00029 0.00009 -0.00043 -0.00034 2.04859 R9 3.96984 -0.00392 0.00000 0.00000 0.00000 3.96984 R10 2.62984 0.00007 -0.00001 0.00000 -0.00001 2.62983 R11 2.27077 0.00000 0.00001 0.00001 0.00001 2.27078 R12 4.90738 -0.00180 0.00133 0.00121 0.00254 4.90991 R13 4.56032 -0.00131 -0.00031 -0.00127 -0.00158 4.55874 R14 2.94425 -0.00023 0.00008 -0.00017 -0.00009 2.94416 R15 2.87278 -0.00004 -0.00012 -0.00001 -0.00013 2.87265 R16 2.07003 -0.00002 -0.00006 0.00007 0.00000 2.07003 R17 2.07327 0.00000 0.00001 0.00000 0.00001 2.07328 R18 2.86030 -0.00001 -0.00005 0.00000 -0.00004 2.86026 R19 2.07607 0.00000 0.00000 0.00001 0.00001 2.07608 R20 2.06878 0.00000 0.00001 0.00000 0.00001 2.06878 R21 2.64011 -0.00014 0.00006 -0.00002 0.00004 2.64015 R22 2.05451 0.00000 0.00001 0.00000 0.00001 2.05452 R23 2.63316 -0.00034 -0.00003 0.00012 0.00009 2.63325 R24 2.05377 0.00000 0.00000 -0.00001 -0.00001 2.05376 R25 2.66153 -0.00024 0.00001 -0.00004 -0.00003 2.66150 R26 2.05326 0.00000 0.00000 0.00000 0.00000 2.05325 R27 2.05598 -0.00001 0.00000 -0.00003 -0.00003 2.05595 A1 1.87364 0.00001 0.00002 0.00002 0.00005 1.87369 A2 2.29278 -0.00001 -0.00002 -0.00003 -0.00004 2.29274 A3 2.11676 0.00001 -0.00001 0.00000 0.00000 2.11676 A4 1.88396 -0.00006 -0.00006 -0.00011 -0.00017 1.88379 A5 2.09865 0.00025 -0.00012 -0.00012 -0.00024 2.09840 A6 2.20963 -0.00040 -0.00009 -0.00016 -0.00025 2.20938 A7 1.85979 -0.00003 0.00003 0.00015 0.00018 1.85997 A8 2.17236 -0.00052 0.00023 0.00020 0.00043 2.17278 A9 2.06793 0.00037 -0.00014 0.00003 -0.00011 2.06782 A10 1.87971 0.00001 0.00000 -0.00004 -0.00004 1.87967 A11 2.27090 -0.00001 0.00001 -0.00001 0.00000 2.27090 A12 2.13231 0.00000 -0.00001 0.00005 0.00004 2.13235 A13 1.91062 0.00005 0.00000 -0.00001 -0.00001 1.91061 A14 1.12143 -0.00171 -0.00059 -0.00054 -0.00113 1.12030 A15 1.05391 -0.00134 0.00014 0.00054 0.00068 1.05459 A16 1.96376 -0.00019 -0.00004 0.00001 -0.00003 1.96373 A17 1.93837 0.00001 0.00002 0.00027 0.00029 1.93866 A18 1.90969 0.00009 0.00000 -0.00016 -0.00017 1.90953 A19 1.92682 0.00011 0.00006 -0.00019 -0.00013 1.92669 A20 1.87043 0.00002 -0.00005 0.00014 0.00008 1.87051 A21 1.84993 -0.00002 0.00002 -0.00008 -0.00006 1.84987 A22 1.96393 -0.00005 -0.00014 0.00016 0.00002 1.96395 A23 1.90844 -0.00004 0.00009 -0.00004 0.00005 1.90849 A24 1.94359 0.00006 -0.00001 -0.00002 -0.00004 1.94356 A25 1.86962 0.00008 0.00009 -0.00007 0.00003 1.86964 A26 1.92803 -0.00005 -0.00004 -0.00008 -0.00012 1.92791 A27 1.84476 0.00000 0.00002 0.00004 0.00006 1.84483 A28 1.41948 -0.00007 0.00022 0.00005 0.00027 1.41975 A29 2.14428 0.00022 -0.00014 -0.00030 -0.00044 2.14384 A30 1.49726 -0.00013 0.00002 0.00031 0.00034 1.49760 A31 2.08614 0.00014 0.00009 0.00003 0.00013 2.08626 A32 2.04048 -0.00008 -0.00007 -0.00006 -0.00013 2.04035 A33 2.07971 -0.00009 -0.00008 -0.00001 -0.00008 2.07962 A34 2.06697 -0.00007 -0.00007 -0.00003 -0.00010 2.06687 A35 2.09711 0.00003 -0.00001 0.00008 0.00006 2.09717 A36 2.09669 0.00005 0.00004 0.00008 0.00012 2.09681 A37 2.05945 -0.00009 -0.00014 0.00010 -0.00004 2.05941 A38 2.09711 0.00003 0.00008 -0.00002 0.00006 2.09717 A39 2.09662 0.00005 0.00005 -0.00007 -0.00002 2.09660 A40 1.51363 -0.00006 0.00032 -0.00012 0.00020 1.51383 A41 2.24134 -0.00019 -0.00013 -0.00015 -0.00028 2.24106 A42 1.43716 0.00013 -0.00053 0.00018 -0.00035 1.43680 A43 2.05838 0.00028 0.00023 0.00003 0.00026 2.05864 A44 2.02175 -0.00006 0.00002 -0.00010 -0.00007 2.02168 A45 2.05813 -0.00016 -0.00007 0.00010 0.00003 2.05816 D1 0.07174 0.00011 0.00001 0.00034 0.00034 0.07208 D2 2.79629 -0.00046 -0.00059 -0.00054 -0.00113 2.79515 D3 -3.07225 0.00018 0.00005 0.00032 0.00037 -3.07188 D4 -0.34771 -0.00039 -0.00055 -0.00055 -0.00110 -0.34881 D5 -0.15769 -0.00014 0.00000 -0.00015 -0.00015 -0.15784 D6 2.98601 -0.00021 -0.00003 -0.00014 -0.00017 2.98583 D7 0.03480 -0.00004 -0.00001 -0.00037 -0.00039 0.03441 D8 2.54562 -0.00014 0.00010 0.00021 0.00031 2.54592 D9 -2.65576 0.00037 0.00064 0.00057 0.00120 -2.65455 D10 -0.14494 0.00027 0.00075 0.00115 0.00190 -0.14305 D11 1.73898 -0.00070 0.00025 0.00071 0.00096 1.73994 D12 -1.90330 -0.00125 -0.00047 -0.00033 -0.00079 -1.90409 D13 -0.13111 -0.00004 0.00002 0.00029 0.00030 -0.13081 D14 3.03512 -0.00013 -0.00003 0.00039 0.00036 3.03548 D15 -2.68650 0.00043 -0.00024 -0.00032 -0.00056 -2.68706 D16 0.47974 0.00033 -0.00029 -0.00022 -0.00051 0.47923 D17 2.03304 0.00095 -0.00016 -0.00013 -0.00029 2.03276 D18 -1.80718 0.00066 0.00004 0.00057 0.00061 -1.80657 D19 0.17945 0.00012 -0.00001 -0.00009 -0.00010 0.17935 D20 -2.98440 0.00021 0.00003 -0.00018 -0.00015 -2.98455 D21 2.04655 0.00008 0.00024 -0.00010 0.00014 2.04669 D22 -0.04206 -0.00009 0.00000 -0.00012 -0.00011 -0.04218 D23 -2.17620 0.00004 0.00013 -0.00023 -0.00011 -2.17631 D24 -2.00124 0.00015 0.00025 0.00014 0.00038 -2.00086 D25 0.15618 0.00038 0.00078 0.00000 0.00078 0.15696 D26 2.24645 0.00022 0.00021 0.00024 0.00045 2.24689 D27 0.02850 -0.00009 -0.00030 -0.00019 -0.00048 0.02802 D28 2.10381 -0.00004 -0.00021 -0.00019 -0.00040 2.10341 D29 -2.14719 -0.00004 -0.00013 -0.00018 -0.00031 -2.14750 D30 2.19844 -0.00008 -0.00023 -0.00022 -0.00045 2.19798 D31 -2.00944 -0.00004 -0.00014 -0.00023 -0.00037 -2.00981 D32 0.02274 -0.00003 -0.00006 -0.00022 -0.00028 0.02246 D33 -2.04855 -0.00005 -0.00020 -0.00026 -0.00046 -2.04900 D34 0.02676 0.00000 -0.00011 -0.00026 -0.00037 0.02639 D35 2.05895 0.00001 -0.00003 -0.00025 -0.00028 2.05866 D36 1.65707 -0.00015 0.00028 0.00008 0.00036 1.65743 D37 -0.65358 0.00001 0.00013 0.00033 0.00046 -0.65313 D38 3.05095 -0.00003 -0.00016 0.00023 0.00007 3.05102 D39 -0.51922 -0.00010 0.00023 -0.00014 0.00010 -0.51913 D40 -2.82987 0.00006 0.00008 0.00011 0.00020 -2.82968 D41 0.87466 0.00002 -0.00020 0.00001 -0.00019 0.87447 D42 -2.52627 -0.00014 0.00021 -0.00002 0.00019 -2.52608 D43 1.44626 0.00002 0.00006 0.00023 0.00029 1.44655 D44 -1.13239 -0.00002 -0.00022 0.00013 -0.00010 -1.13249 D45 -1.55237 -0.00018 0.00035 0.00015 0.00050 -1.55186 D46 0.59409 0.00006 0.00034 -0.00016 0.00018 0.59426 D47 -2.96173 -0.00002 0.00019 -0.00025 -0.00006 -2.96179 D48 2.63295 -0.00016 0.00026 0.00015 0.00041 2.63336 D49 -1.50378 0.00009 0.00025 -0.00017 0.00008 -1.50370 D50 1.22359 0.00000 0.00010 -0.00025 -0.00015 1.22344 D51 0.63185 -0.00017 0.00020 0.00017 0.00038 0.63222 D52 2.77830 0.00007 0.00019 -0.00014 0.00005 2.77835 D53 -0.77751 -0.00001 0.00004 -0.00023 -0.00019 -0.77770 D54 1.11051 0.00015 0.00005 0.00038 0.00043 1.11095 D55 -1.80550 0.00012 0.00023 -0.00026 -0.00003 -1.80553 D56 -0.62056 -0.00002 -0.00024 0.00049 0.00026 -0.62030 D57 2.74661 -0.00005 -0.00006 -0.00015 -0.00020 2.74641 D58 2.94456 0.00006 -0.00009 0.00059 0.00051 2.94506 D59 0.02854 0.00003 0.00009 -0.00005 0.00005 0.02859 D60 -0.04568 0.00001 0.00009 -0.00033 -0.00024 -0.04592 D61 -2.92697 0.00003 0.00012 -0.00033 -0.00021 -2.92718 D62 2.87039 0.00003 -0.00010 0.00031 0.00021 2.87060 D63 -0.01090 0.00006 -0.00007 0.00031 0.00024 -0.01066 D64 -1.21810 0.00003 -0.00065 0.00023 -0.00042 -1.21852 D65 0.69754 0.00005 -0.00004 -0.00005 -0.00009 0.69745 D66 -3.01878 0.00013 0.00029 -0.00002 0.00027 -3.01851 D67 1.66327 -0.00001 -0.00067 0.00023 -0.00044 1.66282 D68 -2.70427 0.00002 -0.00006 -0.00005 -0.00011 -2.70439 D69 -0.13741 0.00009 0.00026 -0.00002 0.00025 -0.13716 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002145 0.001800 NO RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-3.172493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446646 0.896394 0.594169 2 6 0 0.693310 0.102632 -0.389483 3 6 0 -0.674448 0.394730 -0.226258 4 6 0 -0.763860 1.424341 0.846628 5 8 0 0.506896 1.577568 1.392868 6 1 0 1.175082 -0.243381 -1.293647 7 1 0 -1.396120 0.426484 -1.034576 8 8 0 -1.713066 2.039652 1.252026 9 8 0 2.627912 1.018353 0.779186 10 6 0 -1.377054 -2.266421 -0.355805 11 6 0 0.120640 -2.690383 -0.422735 12 6 0 0.968359 -1.990890 0.617946 13 6 0 0.416632 -1.687581 1.865148 14 6 0 -0.925866 -1.318947 1.924586 15 6 0 -1.637994 -1.218111 0.713675 16 1 0 0.202195 -3.769622 -0.234194 17 1 0 0.535415 -2.532291 -1.423462 18 1 0 -1.730449 -1.913296 -1.330662 19 1 0 -1.992732 -3.140520 -0.109646 20 1 0 1.062790 -1.535836 2.725727 21 1 0 -1.333757 -0.887716 2.834654 22 1 0 -2.649296 -0.818514 0.749106 23 1 0 2.046432 -2.098808 0.527806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471442 0.000000 3 C 2.328907 1.408093 0.000000 4 C 2.286657 2.323409 1.489691 0.000000 5 O 1.408917 2.320983 2.327284 1.391646 0.000000 6 H 2.221865 1.081361 2.228736 3.334902 3.313561 7 H 3.309825 2.210598 1.084065 2.221351 3.292256 8 O 3.423973 3.498177 2.443321 1.201643 2.271914 9 O 1.201871 2.438650 3.507906 3.416649 2.277726 10 C 4.345011 3.146419 2.755388 3.929832 4.624216 11 C 3.956937 2.851314 3.191973 4.395973 4.654140 12 C 2.926727 2.339530 3.017065 3.836233 3.680672 13 C 3.058307 2.892192 3.146499 3.480662 3.300363 14 C 3.508070 3.161887 2.761527 2.951926 3.274955 15 C 3.741712 2.897637 2.100750 2.786457 3.588548 16 H 4.899647 3.906361 4.255631 5.392466 5.597554 17 H 4.081305 2.834936 3.385929 4.743033 4.982316 18 H 4.657603 3.290045 2.768001 4.100575 4.960793 19 H 5.349892 4.220328 3.774846 4.823126 5.546715 20 H 3.256782 3.539156 3.931832 3.953519 3.432029 21 H 3.991674 3.935080 3.383570 3.102038 3.397702 22 H 4.443157 3.649371 2.514621 2.931685 4.014622 23 H 3.055386 2.742025 3.766901 4.517961 4.078511 6 7 8 9 10 6 H 0.000000 7 H 2.669628 0.000000 8 O 4.475945 2.816259 0.000000 9 O 2.828308 4.453411 4.484498 0.000000 10 C 3.389046 2.777198 4.608718 5.302612 0.000000 11 C 2.803240 3.519910 5.342334 4.635273 1.557983 12 C 2.598213 3.763680 4.882352 3.440299 2.554422 13 C 3.555130 4.020415 4.336334 3.659393 2.912902 14 C 3.990971 3.467608 3.514570 4.405025 2.510271 15 C 3.590659 2.412380 3.302798 4.817054 1.520142 16 H 3.808323 4.560978 6.294818 5.462211 2.183673 17 H 2.380154 3.554772 5.754699 4.673037 2.206380 18 H 3.351432 2.382019 4.721904 5.660507 1.095414 19 H 4.453124 3.732955 5.363445 6.279856 1.097134 20 H 4.223555 4.902736 4.760387 3.572466 3.997803 21 H 4.873634 4.086803 3.349339 4.853130 3.475879 22 H 4.373726 2.510376 3.049355 5.587835 2.221680 23 H 2.742181 4.546351 5.637834 3.180881 3.539650 11 12 13 14 15 11 C 0.000000 12 C 1.513584 0.000000 13 C 2.515479 1.397109 0.000000 14 C 2.913062 2.397270 1.393457 0.000000 15 C 2.559650 2.720189 2.401620 1.408403 0.000000 16 H 1.098615 2.115901 2.964476 3.455237 3.285568 17 H 1.094754 2.155900 3.397441 3.849282 3.319356 18 H 2.203345 3.329664 3.856697 3.405473 2.161283 19 H 2.183344 3.258696 3.437423 2.931626 2.121167 20 H 3.483309 2.158409 1.086804 2.154906 3.382829 21 H 3.996932 3.380906 2.154898 1.086535 2.168012 22 H 3.542548 3.805141 3.376498 2.145320 1.087964 23 H 2.227592 1.087204 2.147986 3.375461 3.792779 16 17 18 19 20 16 H 0.000000 17 H 1.748251 0.000000 18 H 2.895393 2.350725 0.000000 19 H 2.286698 2.913346 1.750929 0.000000 20 H 3.806777 4.299630 4.939530 4.466605 0.000000 21 H 4.481335 4.932543 4.308021 3.765405 2.485027 22 H 4.219824 4.218941 2.523541 2.561297 4.266282 23 H 2.602590 2.505699 4.213449 4.219758 2.472923 21 22 23 21 H 0.000000 22 H 2.466768 0.000000 23 H 4.267783 4.872165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496343 1.169553 -0.224652 2 6 0 -0.375159 0.704766 -1.056556 3 6 0 -0.360367 -0.702698 -1.017144 4 6 0 -1.523529 -1.116572 -0.183513 5 8 0 -2.074082 0.033041 0.375019 6 1 0 0.011695 1.331508 -1.848314 7 1 0 -0.066518 -1.336973 -1.845724 8 8 0 -1.961760 -2.211928 0.044733 9 8 0 -1.927470 2.272016 -0.016809 10 6 0 2.366394 -0.778632 -0.628340 11 6 0 2.428227 0.775661 -0.540811 12 6 0 1.363705 1.347934 0.370360 13 6 0 0.969131 0.631760 1.503196 14 6 0 0.924670 -0.758876 1.426532 15 6 0 1.226699 -1.362846 0.190572 16 1 0 3.401573 1.078727 -0.131295 17 1 0 2.368894 1.233561 -1.533430 18 1 0 2.298313 -1.112159 -1.669520 19 1 0 3.298540 -1.203280 -0.235298 20 1 0 0.508420 1.147038 2.341872 21 1 0 0.437992 -1.333479 2.209818 22 1 0 1.078815 -2.436786 0.098656 23 1 0 1.228198 2.426502 0.351837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267084 0.8467316 0.6464891 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5869256329 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 215 RedAO= T NBF= 215 NBsUse= 215 1.00D-06 NBFU= 215 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=274986172. SCF Done: E(RB3LYP) = -612.683589118 A.U. after 7 cycles Convg = 0.9990D-08 -V/T = 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006673 0.000051212 -0.000019163 2 6 0.000815405 -0.006784738 0.003220432 3 6 -0.002348263 -0.003807203 0.002235678 4 6 0.000004914 0.000001910 -0.000012588 5 8 0.000014613 -0.000006012 0.000005433 6 1 0.000042447 0.000062302 0.000007595 7 1 0.000081796 0.000001088 0.000056516 8 8 0.000005478 0.000003441 0.000005405 9 8 0.000003907 -0.000024847 0.000017815 10 6 -0.000004912 -0.000077187 -0.000103383 11 6 -0.000071157 0.000060903 -0.000016218 12 6 -0.000789938 0.006600338 -0.003161766 13 6 -0.000025714 0.000045497 -0.000008063 14 6 0.000037844 0.000052936 -0.000049263 15 6 0.002217898 0.003816156 -0.002159100 16 1 -0.000012538 0.000001730 -0.000014659 17 1 0.000006621 0.000015112 0.000001179 18 1 0.000043371 0.000004033 -0.000001548 19 1 -0.000001673 0.000005063 -0.000001379 20 1 -0.000008519 0.000003882 -0.000002280 21 1 -0.000014762 -0.000013321 -0.000003033 22 1 -0.000003813 0.000001202 0.000008468 23 1 0.000000321 -0.000013500 -0.000006082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784738 RMS 0.001524980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005119785 RMS 0.000640038 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -3.82D-07 DEPred=-3.17D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 5.29D-03 DXMaxT set to 2.71D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 0 0 1 1 0 1 1 0 0 ITU= 0 1 0 1 0 1 0 Eigenvalues --- 0.00132 0.00746 0.00887 0.01179 0.01311 Eigenvalues --- 0.01361 0.01379 0.01650 0.01765 0.02074 Eigenvalues --- 0.02522 0.02942 0.03335 0.03788 0.03907 Eigenvalues --- 0.04773 0.04959 0.05408 0.05452 0.06070 Eigenvalues --- 0.06347 0.06783 0.07411 0.07647 0.08266 Eigenvalues --- 0.09061 0.09570 0.11016 0.11068 0.11657 Eigenvalues --- 0.11992 0.12352 0.15101 0.17508 0.17932 Eigenvalues --- 0.19511 0.21462 0.22655 0.22739 0.24022 Eigenvalues --- 0.26217 0.27534 0.28818 0.30218 0.32077 Eigenvalues --- 0.32349 0.32597 0.33377 0.33916 0.34313 Eigenvalues --- 0.35137 0.35682 0.35893 0.35983 0.36380 Eigenvalues --- 0.42111 0.49548 0.51983 0.54215 0.93506 Eigenvalues --- 0.946171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.91866874D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36117 -0.17276 -0.25832 -0.01108 0.08099 Iteration 1 RMS(Cart)= 0.00026163 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78062 -0.00002 0.00008 -0.00002 0.00006 2.78068 R2 2.66247 0.00005 -0.00005 -0.00002 -0.00007 2.66240 R3 2.27121 0.00000 -0.00001 0.00001 0.00000 2.27121 R4 2.66091 0.00046 -0.00008 0.00003 -0.00005 2.66086 R5 2.04348 0.00033 -0.00002 0.00000 -0.00002 2.04346 R6 4.42107 -0.00512 0.00000 0.00000 0.00000 4.42107 R7 2.81511 -0.00003 -0.00006 0.00001 -0.00005 2.81506 R8 2.04859 0.00037 -0.00020 0.00004 -0.00017 2.04842 R9 3.96984 -0.00392 0.00000 0.00000 0.00000 3.96984 R10 2.62983 0.00007 0.00002 0.00004 0.00007 2.62990 R11 2.27078 0.00000 0.00000 0.00000 0.00000 2.27077 R12 4.90991 -0.00183 0.00090 0.00049 0.00140 4.91131 R13 4.55874 -0.00126 -0.00035 -0.00015 -0.00049 4.55824 R14 2.94416 -0.00022 -0.00011 0.00002 -0.00008 2.94408 R15 2.87265 -0.00002 0.00006 0.00012 0.00018 2.87283 R16 2.07003 -0.00002 -0.00012 0.00003 -0.00008 2.06995 R17 2.07328 0.00000 0.00000 -0.00001 -0.00001 2.07328 R18 2.86026 0.00000 0.00008 0.00001 0.00009 2.86035 R19 2.07608 0.00000 0.00001 -0.00002 0.00000 2.07608 R20 2.06878 0.00000 0.00000 0.00001 0.00001 2.06879 R21 2.64015 -0.00015 0.00001 0.00003 0.00004 2.64019 R22 2.05452 0.00000 0.00000 0.00001 0.00001 2.05452 R23 2.63325 -0.00037 0.00006 -0.00005 0.00002 2.63327 R24 2.05376 0.00000 0.00000 -0.00001 -0.00001 2.05375 R25 2.66150 -0.00022 -0.00001 -0.00009 -0.00010 2.66139 R26 2.05325 0.00000 -0.00001 0.00001 0.00000 2.05326 R27 2.05595 0.00000 -0.00002 0.00001 -0.00001 2.05594 A1 1.87369 0.00001 0.00001 0.00002 0.00002 1.87371 A2 2.29274 -0.00002 -0.00004 -0.00003 -0.00007 2.29267 A3 2.11676 0.00000 0.00003 0.00002 0.00005 2.11680 A4 1.88379 -0.00005 -0.00006 0.00002 -0.00003 1.88376 A5 2.09840 0.00024 -0.00013 -0.00031 -0.00044 2.09796 A6 2.20938 -0.00040 -0.00006 0.00016 0.00010 2.20948 A7 1.85997 -0.00005 0.00008 -0.00004 0.00004 1.86001 A8 2.17278 -0.00052 0.00016 -0.00014 0.00002 2.17281 A9 2.06782 0.00038 -0.00017 0.00015 -0.00002 2.06780 A10 1.87967 0.00001 -0.00002 0.00001 -0.00002 1.87965 A11 2.27090 0.00000 0.00002 0.00004 0.00006 2.27096 A12 2.13235 -0.00001 0.00001 -0.00004 -0.00004 2.13231 A13 1.91061 0.00005 -0.00001 -0.00001 -0.00002 1.91060 A14 1.12030 -0.00169 -0.00040 -0.00022 -0.00062 1.11968 A15 1.05459 -0.00136 0.00015 0.00006 0.00021 1.05480 A16 1.96373 -0.00019 -0.00004 -0.00003 -0.00007 1.96365 A17 1.93866 -0.00001 0.00005 -0.00012 -0.00007 1.93858 A18 1.90953 0.00010 -0.00015 0.00009 -0.00006 1.90947 A19 1.92669 0.00012 0.00010 0.00004 0.00014 1.92683 A20 1.87051 0.00001 -0.00008 0.00003 -0.00006 1.87045 A21 1.84987 -0.00002 0.00012 0.00001 0.00013 1.85000 A22 1.96395 -0.00005 0.00005 0.00009 0.00013 1.96408 A23 1.90849 -0.00004 -0.00013 0.00002 -0.00011 1.90838 A24 1.94356 0.00006 0.00015 -0.00004 0.00011 1.94367 A25 1.86964 0.00007 0.00002 0.00011 0.00012 1.86977 A26 1.92791 -0.00004 -0.00014 -0.00011 -0.00025 1.92766 A27 1.84483 -0.00001 0.00006 -0.00007 -0.00002 1.84481 A28 1.41975 -0.00008 -0.00002 -0.00007 -0.00009 1.41966 A29 2.14384 0.00023 -0.00019 -0.00012 -0.00031 2.14354 A30 1.49760 -0.00013 0.00029 -0.00011 0.00018 1.49778 A31 2.08626 0.00013 0.00008 0.00003 0.00011 2.08638 A32 2.04035 -0.00007 -0.00004 -0.00005 -0.00010 2.04026 A33 2.07962 -0.00008 -0.00007 0.00013 0.00006 2.07968 A34 2.06687 -0.00005 -0.00002 -0.00002 -0.00004 2.06683 A35 2.09717 0.00002 0.00002 0.00002 0.00003 2.09720 A36 2.09681 0.00004 0.00003 -0.00006 -0.00003 2.09678 A37 2.05941 -0.00008 -0.00002 0.00015 0.00012 2.05953 A38 2.09717 0.00003 0.00006 -0.00002 0.00005 2.09721 A39 2.09660 0.00005 0.00001 -0.00008 -0.00007 2.09653 A40 1.51383 -0.00007 0.00012 -0.00014 -0.00002 1.51381 A41 2.24106 -0.00017 -0.00033 -0.00005 -0.00038 2.24068 A42 1.43680 0.00012 -0.00023 0.00015 -0.00008 1.43672 A43 2.05864 0.00025 0.00026 0.00000 0.00026 2.05890 A44 2.02168 -0.00005 -0.00001 0.00002 0.00001 2.02169 A45 2.05816 -0.00015 -0.00001 0.00001 0.00000 2.05816 D1 0.07208 0.00011 0.00019 -0.00019 0.00000 0.07209 D2 2.79515 -0.00045 -0.00035 -0.00041 -0.00076 2.79439 D3 -3.07188 0.00017 0.00009 -0.00035 -0.00026 -3.07214 D4 -0.34881 -0.00038 -0.00046 -0.00056 -0.00102 -0.34984 D5 -0.15784 -0.00014 -0.00012 0.00009 -0.00003 -0.15787 D6 2.98583 -0.00020 -0.00002 0.00023 0.00020 2.98604 D7 0.03441 -0.00004 -0.00019 0.00021 0.00003 0.03444 D8 2.54592 -0.00014 -0.00016 0.00024 0.00008 2.54600 D9 -2.65455 0.00036 0.00043 0.00060 0.00102 -2.65353 D10 -0.14305 0.00026 0.00046 0.00062 0.00108 -0.14197 D11 1.73994 -0.00072 0.00029 -0.00002 0.00028 1.74021 D12 -1.90409 -0.00125 -0.00037 -0.00035 -0.00071 -1.90481 D13 -0.13081 -0.00004 0.00012 -0.00016 -0.00004 -0.13085 D14 3.03548 -0.00014 0.00017 -0.00036 -0.00019 3.03529 D15 -2.68706 0.00043 -0.00004 -0.00007 -0.00011 -2.68717 D16 0.47923 0.00033 0.00000 -0.00026 -0.00026 0.47897 D17 2.03276 0.00094 -0.00004 -0.00016 -0.00020 2.03256 D18 -1.80657 0.00064 0.00009 -0.00021 -0.00012 -1.80669 D19 0.17935 0.00012 0.00000 0.00004 0.00004 0.17940 D20 -2.98455 0.00021 -0.00004 0.00022 0.00018 -2.98438 D21 2.04669 0.00007 0.00007 -0.00024 -0.00017 2.04651 D22 -0.04218 -0.00008 0.00003 -0.00021 -0.00019 -0.04236 D23 -2.17631 0.00004 -0.00003 -0.00026 -0.00029 -2.17660 D24 -2.00086 0.00015 0.00027 -0.00010 0.00017 -2.00068 D25 0.15696 0.00035 0.00057 -0.00024 0.00033 0.15729 D26 2.24689 0.00020 0.00027 -0.00012 0.00015 2.24704 D27 0.02802 -0.00008 -0.00020 0.00007 -0.00013 0.02789 D28 2.10341 -0.00005 -0.00024 0.00028 0.00004 2.10345 D29 -2.14750 -0.00004 -0.00016 0.00018 0.00002 -2.14748 D30 2.19798 -0.00007 -0.00006 0.00001 -0.00005 2.19793 D31 -2.00981 -0.00003 -0.00010 0.00021 0.00011 -2.00970 D32 0.02246 -0.00003 -0.00002 0.00011 0.00009 0.02256 D33 -2.04900 -0.00003 0.00003 0.00000 0.00003 -2.04897 D34 0.02639 0.00000 -0.00001 0.00021 0.00020 0.02658 D35 2.05866 0.00001 0.00007 0.00011 0.00017 2.05884 D36 1.65743 -0.00014 0.00016 -0.00001 0.00015 1.65758 D37 -0.65313 0.00000 0.00038 0.00014 0.00052 -0.65261 D38 3.05102 -0.00003 -0.00003 0.00008 0.00005 3.05107 D39 -0.51913 -0.00008 0.00006 0.00014 0.00020 -0.51893 D40 -2.82968 0.00006 0.00027 0.00030 0.00056 -2.82912 D41 0.87447 0.00003 -0.00014 0.00024 0.00009 0.87456 D42 -2.52608 -0.00012 -0.00010 0.00010 0.00000 -2.52608 D43 1.44655 0.00002 0.00011 0.00026 0.00037 1.44692 D44 -1.13249 -0.00001 -0.00029 0.00019 -0.00010 -1.13259 D45 -1.55186 -0.00019 0.00020 -0.00007 0.00013 -1.55173 D46 0.59426 0.00006 -0.00001 -0.00025 -0.00026 0.59400 D47 -2.96179 -0.00002 -0.00013 0.00008 -0.00005 -2.96184 D48 2.63336 -0.00016 0.00033 -0.00022 0.00011 2.63346 D49 -1.50370 0.00009 0.00011 -0.00040 -0.00029 -1.50399 D50 1.22344 0.00001 -0.00001 -0.00007 -0.00008 1.22336 D51 0.63222 -0.00017 0.00032 -0.00014 0.00018 0.63241 D52 2.77835 0.00008 0.00011 -0.00032 -0.00021 2.77814 D53 -0.77770 0.00000 -0.00001 0.00002 0.00000 -0.77769 D54 1.11095 0.00012 -0.00005 0.00007 0.00001 1.11096 D55 -1.80553 0.00011 -0.00018 0.00038 0.00020 -1.80533 D56 -0.62030 -0.00003 0.00005 0.00022 0.00027 -0.62003 D57 2.74641 -0.00004 -0.00008 0.00053 0.00045 2.74686 D58 2.94506 0.00005 0.00016 -0.00007 0.00009 2.94515 D59 0.02859 0.00004 0.00003 0.00024 0.00027 0.02886 D60 -0.04592 0.00001 0.00020 -0.00001 0.00019 -0.04573 D61 -2.92718 0.00004 0.00000 -0.00021 -0.00021 -2.92739 D62 2.87060 0.00002 0.00033 -0.00031 0.00002 2.87061 D63 -0.01066 0.00005 0.00012 -0.00050 -0.00038 -0.01104 D64 -1.21852 0.00004 -0.00056 0.00010 -0.00046 -1.21898 D65 0.69745 0.00006 -0.00039 -0.00016 -0.00055 0.69690 D66 -3.01851 0.00012 0.00002 -0.00009 -0.00007 -3.01857 D67 1.66282 0.00000 -0.00034 0.00030 -0.00005 1.66278 D68 -2.70439 0.00002 -0.00018 0.00004 -0.00013 -2.70452 D69 -0.13716 0.00009 0.00024 0.00011 0.00035 -0.13681 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.618941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4714 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4089 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.2019 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4081 -DE/DX = 0.0005 ! ! R5 R(2,6) 1.0814 -DE/DX = 0.0003 ! ! R6 R(2,12) 2.3395 -DE/DX = -0.0051 ! ! R7 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0841 -DE/DX = 0.0004 ! ! R9 R(3,15) 2.1008 -DE/DX = -0.0039 ! ! R10 R(4,5) 1.3916 -DE/DX = 0.0001 ! ! R11 R(4,8) 1.2016 -DE/DX = 0.0 ! ! R12 R(6,12) 2.5982 -DE/DX = -0.0018 ! ! R13 R(7,15) 2.4124 -DE/DX = -0.0013 ! ! R14 R(10,11) 1.558 -DE/DX = -0.0002 ! ! R15 R(10,15) 1.5201 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0954 -DE/DX = 0.0 ! ! R17 R(10,19) 1.0971 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5136 -DE/DX = 0.0 ! ! R19 R(11,16) 1.0986 -DE/DX = 0.0 ! ! R20 R(11,17) 1.0948 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3971 -DE/DX = -0.0002 ! ! R22 R(12,23) 1.0872 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3935 -DE/DX = -0.0004 ! ! R24 R(13,20) 1.0868 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4084 -DE/DX = -0.0002 ! ! R26 R(14,21) 1.0865 -DE/DX = 0.0 ! ! R27 R(15,22) 1.088 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3546 -DE/DX = 0.0 ! ! A2 A(2,1,9) 131.3641 -DE/DX = 0.0 ! ! A3 A(5,1,9) 121.2812 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9333 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 120.2297 -DE/DX = 0.0002 ! ! A6 A(3,2,6) 126.5884 -DE/DX = -0.0004 ! ! A7 A(2,3,4) 106.5685 -DE/DX = 0.0 ! ! A8 A(2,3,7) 124.4914 -DE/DX = -0.0005 ! ! A9 A(4,3,7) 118.4774 -DE/DX = 0.0004 ! ! A10 A(3,4,5) 107.6971 -DE/DX = 0.0 ! ! A11 A(3,4,8) 130.1132 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.1747 -DE/DX = 0.0 ! ! A13 A(1,5,4) 109.4702 -DE/DX = 0.0001 ! ! A14 A(2,6,12) 64.1887 -DE/DX = -0.0017 ! ! A15 A(3,7,15) 60.4235 -DE/DX = -0.0014 ! ! A16 A(11,10,15) 112.5132 -DE/DX = -0.0002 ! ! A17 A(11,10,18) 111.0769 -DE/DX = 0.0 ! ! A18 A(11,10,19) 109.4078 -DE/DX = 0.0001 ! ! A19 A(15,10,18) 110.391 -DE/DX = 0.0001 ! ! A20 A(15,10,19) 107.1722 -DE/DX = 0.0 ! ! A21 A(18,10,19) 105.9897 -DE/DX = 0.0 ! ! A22 A(10,11,12) 112.5261 -DE/DX = -0.0001 ! ! A23 A(10,11,16) 109.3485 -DE/DX = 0.0 ! ! A24 A(10,11,17) 111.3575 -DE/DX = 0.0001 ! ! A25 A(12,11,16) 107.1227 -DE/DX = 0.0001 ! ! A26 A(12,11,17) 110.4611 -DE/DX = 0.0 ! ! A27 A(16,11,17) 105.7008 -DE/DX = 0.0 ! ! A28 A(6,12,11) 81.3458 -DE/DX = -0.0001 ! ! A29 A(6,12,13) 122.8332 -DE/DX = 0.0002 ! ! A30 A(6,12,23) 85.8061 -DE/DX = -0.0001 ! ! A31 A(11,12,13) 119.534 -DE/DX = 0.0001 ! ! A32 A(11,12,23) 116.9036 -DE/DX = -0.0001 ! ! A33 A(13,12,23) 119.1537 -DE/DX = -0.0001 ! ! A34 A(12,13,14) 118.4229 -DE/DX = -0.0001 ! ! A35 A(12,13,20) 120.159 -DE/DX = 0.0 ! ! A36 A(14,13,20) 120.1385 -DE/DX = 0.0 ! ! A37 A(13,14,15) 117.9956 -DE/DX = -0.0001 ! ! A38 A(13,14,21) 120.1588 -DE/DX = 0.0 ! ! A39 A(15,14,21) 120.1262 -DE/DX = 0.0 ! ! A40 A(7,15,10) 86.7361 -DE/DX = -0.0001 ! ! A41 A(7,15,14) 128.4033 -DE/DX = -0.0002 ! ! A42 A(7,15,22) 82.3227 -DE/DX = 0.0001 ! ! A43 A(10,15,14) 117.9512 -DE/DX = 0.0003 ! ! A44 A(10,15,22) 115.8336 -DE/DX = -0.0001 ! ! A45 A(14,15,22) 117.9238 -DE/DX = -0.0002 ! ! D1 D(5,1,2,3) 4.1301 -DE/DX = 0.0001 ! ! D2 D(5,1,2,6) 160.1504 -DE/DX = -0.0005 ! ! D3 D(9,1,2,3) -176.0058 -DE/DX = 0.0002 ! ! D4 D(9,1,2,6) -19.9855 -DE/DX = -0.0004 ! ! D5 D(2,1,5,4) -9.0437 -DE/DX = -0.0001 ! ! D6 D(9,1,5,4) 171.0756 -DE/DX = -0.0002 ! ! D7 D(1,2,3,4) 1.9718 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 145.8707 -DE/DX = -0.0001 ! ! D9 D(6,2,3,4) -152.0948 -DE/DX = 0.0004 ! ! D10 D(6,2,3,7) -8.1959 -DE/DX = 0.0003 ! ! D11 D(1,2,6,12) 99.6911 -DE/DX = -0.0007 ! ! D12 D(3,2,6,12) -109.0966 -DE/DX = -0.0013 ! ! D13 D(2,3,4,5) -7.4949 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 173.9202 -DE/DX = -0.0001 ! ! D15 D(7,3,4,5) -153.9574 -DE/DX = 0.0004 ! ! D16 D(7,3,4,8) 27.4577 -DE/DX = 0.0003 ! ! D17 D(2,3,7,15) 116.4683 -DE/DX = 0.0009 ! ! D18 D(4,3,7,15) -103.509 -DE/DX = 0.0006 ! ! D19 D(3,4,5,1) 10.2763 -DE/DX = 0.0001 ! ! D20 D(8,4,5,1) -171.0023 -DE/DX = 0.0002 ! ! D21 D(2,6,12,11) 117.2665 -DE/DX = 0.0001 ! ! D22 D(2,6,12,13) -2.4165 -DE/DX = -0.0001 ! ! D23 D(2,6,12,23) -124.6932 -DE/DX = 0.0 ! ! D24 D(3,7,15,10) -114.6406 -DE/DX = 0.0001 ! ! D25 D(3,7,15,14) 8.9933 -DE/DX = 0.0004 ! ! D26 D(3,7,15,22) 128.7374 -DE/DX = 0.0002 ! ! D27 D(15,10,11,12) 1.6054 -DE/DX = -0.0001 ! ! D28 D(15,10,11,16) 120.5165 -DE/DX = 0.0 ! ! D29 D(15,10,11,17) -123.0426 -DE/DX = 0.0 ! ! D30 D(18,10,11,12) 125.9351 -DE/DX = -0.0001 ! ! D31 D(18,10,11,16) -115.1538 -DE/DX = 0.0 ! ! D32 D(18,10,11,17) 1.2871 -DE/DX = 0.0 ! ! D33 D(19,10,11,12) -117.3993 -DE/DX = 0.0 ! ! D34 D(19,10,11,16) 1.5118 -DE/DX = 0.0 ! ! D35 D(19,10,11,17) 117.9527 -DE/DX = 0.0 ! ! D36 D(11,10,15,7) 94.9635 -DE/DX = -0.0001 ! ! D37 D(11,10,15,14) -37.4214 -DE/DX = 0.0 ! ! D38 D(11,10,15,22) 174.8105 -DE/DX = 0.0 ! ! D39 D(18,10,15,7) -29.7437 -DE/DX = -0.0001 ! ! D40 D(18,10,15,14) -162.1287 -DE/DX = 0.0001 ! ! D41 D(18,10,15,22) 50.1033 -DE/DX = 0.0 ! ! D42 D(19,10,15,7) -144.7338 -DE/DX = -0.0001 ! ! D43 D(19,10,15,14) 82.8813 -DE/DX = 0.0 ! ! D44 D(19,10,15,22) -64.8868 -DE/DX = 0.0 ! ! D45 D(10,11,12,6) -88.9153 -DE/DX = -0.0002 ! ! D46 D(10,11,12,13) 34.0488 -DE/DX = 0.0001 ! ! D47 D(10,11,12,23) -169.6978 -DE/DX = 0.0 ! ! D48 D(16,11,12,6) 150.8804 -DE/DX = -0.0002 ! ! D49 D(16,11,12,13) -86.1556 -DE/DX = 0.0001 ! ! D50 D(16,11,12,23) 70.0979 -DE/DX = 0.0 ! ! D51 D(17,11,12,6) 36.2238 -DE/DX = -0.0002 ! ! D52 D(17,11,12,13) 159.1878 -DE/DX = 0.0001 ! ! D53 D(17,11,12,23) -44.5587 -DE/DX = 0.0 ! ! D54 D(6,12,13,14) 63.6525 -DE/DX = 0.0001 ! ! D55 D(6,12,13,20) -103.4491 -DE/DX = 0.0001 ! ! D56 D(11,12,13,14) -35.5407 -DE/DX = 0.0 ! ! D57 D(11,12,13,20) 157.3577 -DE/DX = 0.0 ! ! D58 D(23,12,13,14) 168.7395 -DE/DX = 0.0001 ! ! D59 D(23,12,13,20) 1.638 -DE/DX = 0.0 ! ! D60 D(12,13,14,15) -2.6313 -DE/DX = 0.0 ! ! D61 D(12,13,14,21) -167.7152 -DE/DX = 0.0 ! ! D62 D(20,13,14,15) 164.473 -DE/DX = 0.0 ! ! D63 D(20,13,14,21) -0.6109 -DE/DX = 0.0001 ! ! D64 D(13,14,15,7) -69.8161 -DE/DX = 0.0 ! ! D65 D(13,14,15,10) 39.9611 -DE/DX = 0.0001 ! ! D66 D(13,14,15,22) -172.9477 -DE/DX = 0.0001 ! ! D67 D(21,14,15,7) 95.2728 -DE/DX = 0.0 ! ! D68 D(21,14,15,10) -154.9499 -DE/DX = 0.0 ! ! D69 D(21,14,15,22) -7.8587 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446646 0.896394 0.594169 2 6 0 0.693310 0.102632 -0.389483 3 6 0 -0.674448 0.394730 -0.226258 4 6 0 -0.763860 1.424341 0.846628 5 8 0 0.506896 1.577568 1.392868 6 1 0 1.175082 -0.243381 -1.293647 7 1 0 -1.396120 0.426484 -1.034576 8 8 0 -1.713066 2.039652 1.252026 9 8 0 2.627912 1.018353 0.779186 10 6 0 -1.377054 -2.266421 -0.355805 11 6 0 0.120640 -2.690383 -0.422735 12 6 0 0.968359 -1.990890 0.617946 13 6 0 0.416632 -1.687581 1.865148 14 6 0 -0.925866 -1.318947 1.924586 15 6 0 -1.637994 -1.218111 0.713675 16 1 0 0.202195 -3.769622 -0.234194 17 1 0 0.535415 -2.532291 -1.423462 18 1 0 -1.730449 -1.913296 -1.330662 19 1 0 -1.992732 -3.140520 -0.109646 20 1 0 1.062790 -1.535836 2.725727 21 1 0 -1.333757 -0.887716 2.834654 22 1 0 -2.649296 -0.818514 0.749106 23 1 0 2.046432 -2.098808 0.527806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471442 0.000000 3 C 2.328907 1.408093 0.000000 4 C 2.286657 2.323409 1.489691 0.000000 5 O 1.408917 2.320983 2.327284 1.391646 0.000000 6 H 2.221865 1.081361 2.228736 3.334902 3.313561 7 H 3.309825 2.210598 1.084065 2.221351 3.292256 8 O 3.423973 3.498177 2.443321 1.201643 2.271914 9 O 1.201871 2.438650 3.507906 3.416649 2.277726 10 C 4.345011 3.146419 2.755388 3.929832 4.624216 11 C 3.956937 2.851314 3.191973 4.395973 4.654140 12 C 2.926727 2.339530 3.017065 3.836233 3.680672 13 C 3.058307 2.892192 3.146499 3.480662 3.300363 14 C 3.508070 3.161887 2.761527 2.951926 3.274955 15 C 3.741712 2.897637 2.100750 2.786457 3.588548 16 H 4.899647 3.906361 4.255631 5.392466 5.597554 17 H 4.081305 2.834936 3.385929 4.743033 4.982316 18 H 4.657603 3.290045 2.768001 4.100575 4.960793 19 H 5.349892 4.220328 3.774846 4.823126 5.546715 20 H 3.256782 3.539156 3.931832 3.953519 3.432029 21 H 3.991674 3.935080 3.383570 3.102038 3.397702 22 H 4.443157 3.649371 2.514621 2.931685 4.014622 23 H 3.055386 2.742025 3.766901 4.517961 4.078511 6 7 8 9 10 6 H 0.000000 7 H 2.669628 0.000000 8 O 4.475945 2.816259 0.000000 9 O 2.828308 4.453411 4.484498 0.000000 10 C 3.389046 2.777198 4.608718 5.302612 0.000000 11 C 2.803240 3.519910 5.342334 4.635273 1.557983 12 C 2.598213 3.763680 4.882352 3.440299 2.554422 13 C 3.555130 4.020415 4.336334 3.659393 2.912902 14 C 3.990971 3.467608 3.514570 4.405025 2.510271 15 C 3.590659 2.412380 3.302798 4.817054 1.520142 16 H 3.808323 4.560978 6.294818 5.462211 2.183673 17 H 2.380154 3.554772 5.754699 4.673037 2.206380 18 H 3.351432 2.382019 4.721904 5.660507 1.095414 19 H 4.453124 3.732955 5.363445 6.279856 1.097134 20 H 4.223555 4.902736 4.760387 3.572466 3.997803 21 H 4.873634 4.086803 3.349339 4.853130 3.475879 22 H 4.373726 2.510376 3.049355 5.587835 2.221680 23 H 2.742181 4.546351 5.637834 3.180881 3.539650 11 12 13 14 15 11 C 0.000000 12 C 1.513584 0.000000 13 C 2.515479 1.397109 0.000000 14 C 2.913062 2.397270 1.393457 0.000000 15 C 2.559650 2.720189 2.401620 1.408403 0.000000 16 H 1.098615 2.115901 2.964476 3.455237 3.285568 17 H 1.094754 2.155900 3.397441 3.849282 3.319356 18 H 2.203345 3.329664 3.856697 3.405473 2.161283 19 H 2.183344 3.258696 3.437423 2.931626 2.121167 20 H 3.483309 2.158409 1.086804 2.154906 3.382829 21 H 3.996932 3.380906 2.154898 1.086535 2.168012 22 H 3.542548 3.805141 3.376498 2.145320 1.087964 23 H 2.227592 1.087204 2.147986 3.375461 3.792779 16 17 18 19 20 16 H 0.000000 17 H 1.748251 0.000000 18 H 2.895393 2.350725 0.000000 19 H 2.286698 2.913346 1.750929 0.000000 20 H 3.806777 4.299630 4.939530 4.466605 0.000000 21 H 4.481335 4.932543 4.308021 3.765405 2.485027 22 H 4.219824 4.218941 2.523541 2.561297 4.266282 23 H 2.602590 2.505699 4.213449 4.219758 2.472923 21 22 23 21 H 0.000000 22 H 2.466768 0.000000 23 H 4.267783 4.872165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496343 1.169553 -0.224652 2 6 0 -0.375159 0.704766 -1.056556 3 6 0 -0.360367 -0.702698 -1.017144 4 6 0 -1.523529 -1.116572 -0.183513 5 8 0 -2.074082 0.033041 0.375019 6 1 0 0.011695 1.331508 -1.848314 7 1 0 -0.066518 -1.336973 -1.845724 8 8 0 -1.961760 -2.211928 0.044733 9 8 0 -1.927470 2.272016 -0.016809 10 6 0 2.366394 -0.778632 -0.628340 11 6 0 2.428227 0.775661 -0.540811 12 6 0 1.363705 1.347934 0.370360 13 6 0 0.969131 0.631760 1.503196 14 6 0 0.924670 -0.758876 1.426532 15 6 0 1.226699 -1.362846 0.190572 16 1 0 3.401573 1.078727 -0.131295 17 1 0 2.368894 1.233561 -1.533430 18 1 0 2.298313 -1.112159 -1.669520 19 1 0 3.298540 -1.203280 -0.235298 20 1 0 0.508420 1.147038 2.341872 21 1 0 0.437992 -1.333479 2.209818 22 1 0 1.078815 -2.436786 0.098656 23 1 0 1.228198 2.426502 0.351837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267084 0.8467316 0.6464891 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20109 -19.14611 -19.14284 -10.32426 -10.32131 Alpha occ. eigenvalues -- -10.23502 -10.23360 -10.22922 -10.22241 -10.21723 Alpha occ. eigenvalues -- -10.21675 -10.21117 -10.20973 -1.12024 -1.05569 Alpha occ. eigenvalues -- -1.01748 -0.87397 -0.81350 -0.77230 -0.76991 Alpha occ. eigenvalues -- -0.68411 -0.63978 -0.62523 -0.61376 -0.57209 Alpha occ. eigenvalues -- -0.53539 -0.50533 -0.49487 -0.48731 -0.47030 Alpha occ. eigenvalues -- -0.45969 -0.44349 -0.43754 -0.43291 -0.42545 Alpha occ. eigenvalues -- -0.42139 -0.39955 -0.38755 -0.38172 -0.36621 Alpha occ. eigenvalues -- -0.35724 -0.34577 -0.31524 -0.29581 -0.27409 Alpha occ. eigenvalues -- -0.26619 -0.24140 Alpha virt. eigenvalues -- -0.07130 -0.04528 0.01408 0.05501 0.05863 Alpha virt. eigenvalues -- 0.09672 0.10244 0.10807 0.12385 0.13775 Alpha virt. eigenvalues -- 0.14168 0.15107 0.16656 0.17546 0.17663 Alpha virt. eigenvalues -- 0.19720 0.20991 0.22052 0.22394 0.25454 Alpha virt. eigenvalues -- 0.26774 0.27575 0.30594 0.32580 0.38103 Alpha virt. eigenvalues -- 0.39849 0.41825 0.43607 0.45304 0.46230 Alpha virt. eigenvalues -- 0.48813 0.49900 0.52543 0.54058 0.54398 Alpha virt. eigenvalues -- 0.55733 0.56226 0.56948 0.59351 0.60976 Alpha virt. eigenvalues -- 0.61809 0.63326 0.64593 0.65672 0.67991 Alpha virt. eigenvalues -- 0.70096 0.71377 0.73215 0.75141 0.77305 Alpha virt. eigenvalues -- 0.77919 0.78413 0.81609 0.82104 0.82310 Alpha virt. eigenvalues -- 0.82903 0.83737 0.84284 0.85436 0.85732 Alpha virt. eigenvalues -- 0.86357 0.87442 0.89537 0.91020 0.91896 Alpha virt. eigenvalues -- 0.94132 0.94673 0.97252 0.99861 1.02956 Alpha virt. eigenvalues -- 1.04254 1.04440 1.07220 1.07762 1.08584 Alpha virt. eigenvalues -- 1.13711 1.16097 1.18381 1.19961 1.23623 Alpha virt. eigenvalues -- 1.24343 1.32752 1.33620 1.36161 1.37681 Alpha virt. eigenvalues -- 1.40039 1.41321 1.44228 1.45559 1.48236 Alpha virt. eigenvalues -- 1.51199 1.51638 1.53556 1.61015 1.63862 Alpha virt. eigenvalues -- 1.69116 1.71255 1.72009 1.73420 1.76025 Alpha virt. eigenvalues -- 1.77653 1.78253 1.79990 1.80323 1.81864 Alpha virt. eigenvalues -- 1.82471 1.84535 1.85892 1.87300 1.89968 Alpha virt. eigenvalues -- 1.92885 1.94864 1.95835 1.98401 2.01034 Alpha virt. eigenvalues -- 2.03108 2.04591 2.07037 2.08842 2.10967 Alpha virt. eigenvalues -- 2.13388 2.15030 2.21964 2.23154 2.24909 Alpha virt. eigenvalues -- 2.27091 2.29267 2.29577 2.32557 2.36511 Alpha virt. eigenvalues -- 2.37064 2.38542 2.41239 2.42952 2.46720 Alpha virt. eigenvalues -- 2.51725 2.56679 2.57863 2.61969 2.64233 Alpha virt. eigenvalues -- 2.65347 2.67174 2.67668 2.68490 2.70031 Alpha virt. eigenvalues -- 2.72578 2.80722 2.83370 2.88888 2.90867 Alpha virt. eigenvalues -- 2.99386 3.02670 3.06687 3.14518 3.23694 Alpha virt. eigenvalues -- 4.03702 4.09267 4.10696 4.17919 4.29495 Alpha virt. eigenvalues -- 4.33345 4.40348 4.42302 4.50372 4.55055 Alpha virt. eigenvalues -- 4.55906 4.74683 4.93236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.297847 0.337532 -0.030491 -0.024096 0.209512 -0.026506 2 C 0.337532 5.397245 0.348100 -0.033003 -0.098659 0.356501 3 C -0.030491 0.348100 5.429602 0.310928 -0.099970 -0.031091 4 C -0.024096 -0.033003 0.310928 4.315994 0.221678 0.003802 5 O 0.209512 -0.098659 -0.099970 0.221678 8.358710 0.002716 6 H -0.026506 0.356501 -0.031091 0.003802 0.002716 0.529493 7 H 0.003412 -0.029406 0.354631 -0.025395 0.002573 -0.002686 8 O 0.000114 0.003603 -0.074863 0.608081 -0.065026 -0.000034 9 O 0.613533 -0.074237 0.003545 0.000024 -0.065424 0.000210 10 C 0.000087 -0.012366 -0.020654 0.001437 -0.000014 -0.000235 11 C 0.000420 -0.010079 -0.010329 0.000140 -0.000006 -0.002314 12 C -0.003085 0.109297 -0.015711 0.000206 -0.001833 -0.007149 13 C -0.002406 -0.000429 -0.027485 -0.000831 0.002875 0.000207 14 C -0.000634 -0.033805 -0.013546 -0.002888 0.004092 0.000585 15 C 0.000233 -0.023602 0.139073 -0.010834 -0.002286 0.000943 16 H -0.000019 0.002067 0.000189 0.000002 0.000000 0.000053 17 H 0.000208 -0.005283 0.001249 -0.000021 0.000001 0.003906 18 H -0.000014 0.001347 -0.005323 0.000277 0.000000 -0.000227 19 H 0.000003 0.000212 0.002713 -0.000045 0.000000 0.000008 20 H 0.001083 0.001015 -0.000041 -0.000067 -0.000222 -0.000059 21 H -0.000062 -0.000092 0.000658 0.001848 -0.000344 0.000006 22 H -0.000037 0.002222 -0.019541 -0.000670 0.000085 -0.000057 23 H 0.000010 -0.012146 0.001006 -0.000009 0.000055 0.000004 7 8 9 10 11 12 1 C 0.003412 0.000114 0.613533 0.000087 0.000420 -0.003085 2 C -0.029406 0.003603 -0.074237 -0.012366 -0.010079 0.109297 3 C 0.354631 -0.074863 0.003545 -0.020654 -0.010329 -0.015711 4 C -0.025395 0.608081 0.000024 0.001437 0.000140 0.000206 5 O 0.002573 -0.065026 -0.065424 -0.000014 -0.000006 -0.001833 6 H -0.002686 -0.000034 0.000210 -0.000235 -0.002314 -0.007149 7 H 0.528216 0.000566 -0.000033 -0.004340 -0.000381 0.001108 8 O 0.000566 7.985448 -0.000027 0.000107 -0.000001 0.000015 9 O -0.000033 -0.000027 7.983274 0.000000 0.000069 -0.002681 10 C -0.004340 0.000107 0.000000 5.061845 0.329323 -0.033301 11 C -0.000381 -0.000001 0.000069 0.329323 5.056685 0.375134 12 C 0.001108 0.000015 -0.002681 -0.033301 0.375134 4.973040 13 C 0.000649 0.000110 -0.001579 -0.027395 -0.031672 0.534560 14 C 0.000864 -0.002388 0.000154 -0.031360 -0.028539 -0.042589 15 C -0.015379 -0.002267 0.000024 0.371285 -0.031801 -0.021155 16 H 0.000020 0.000000 -0.000001 -0.032872 0.374194 -0.036869 17 H -0.000252 0.000000 0.000004 -0.029286 0.365294 -0.032636 18 H 0.005024 0.000001 0.000000 0.364475 -0.029839 0.001519 19 H 0.000053 -0.000001 0.000000 0.375052 -0.031737 0.001465 20 H 0.000008 0.000002 0.000054 -0.000105 0.004947 -0.047008 21 H -0.000088 0.000422 0.000002 0.004847 -0.000073 0.005496 22 H -0.000761 0.003423 0.000000 -0.043523 0.004757 0.000289 23 H -0.000037 0.000000 0.002240 0.004753 -0.045203 0.365227 13 14 15 16 17 18 1 C -0.002406 -0.000634 0.000233 -0.000019 0.000208 -0.000014 2 C -0.000429 -0.033805 -0.023602 0.002067 -0.005283 0.001347 3 C -0.027485 -0.013546 0.139073 0.000189 0.001249 -0.005323 4 C -0.000831 -0.002888 -0.010834 0.000002 -0.000021 0.000277 5 O 0.002875 0.004092 -0.002286 0.000000 0.000001 0.000000 6 H 0.000207 0.000585 0.000943 0.000053 0.003906 -0.000227 7 H 0.000649 0.000864 -0.015379 0.000020 -0.000252 0.005024 8 O 0.000110 -0.002388 -0.002267 0.000000 0.000000 0.000001 9 O -0.001579 0.000154 0.000024 -0.000001 0.000004 0.000000 10 C -0.027395 -0.031360 0.371285 -0.032872 -0.029286 0.364475 11 C -0.031672 -0.028539 -0.031801 0.374194 0.365294 -0.029839 12 C 0.534560 -0.042589 -0.021155 -0.036869 -0.032636 0.001519 13 C 4.880671 0.531352 -0.044123 -0.005643 0.003623 0.000708 14 C 0.531352 4.919554 0.514813 0.001679 0.000698 0.004005 15 C -0.044123 0.514813 5.009259 0.001822 0.001250 -0.035157 16 H -0.005643 0.001679 0.001822 0.573544 -0.037898 0.004204 17 H 0.003623 0.000698 0.001250 -0.037898 0.583450 -0.009425 18 H 0.000708 0.004005 -0.035157 0.004204 -0.009425 0.588322 19 H 0.001821 -0.005722 -0.034806 -0.011216 0.004245 -0.037355 20 H 0.372493 -0.045911 0.005397 -0.000061 -0.000150 0.000013 21 H -0.044398 0.371950 -0.046584 -0.000002 0.000012 -0.000151 22 H 0.006828 -0.038234 0.364421 -0.000085 -0.000146 -0.001006 23 H -0.038106 0.006578 0.000203 -0.000559 -0.001603 -0.000138 19 20 21 22 23 1 C 0.000003 0.001083 -0.000062 -0.000037 0.000010 2 C 0.000212 0.001015 -0.000092 0.002222 -0.012146 3 C 0.002713 -0.000041 0.000658 -0.019541 0.001006 4 C -0.000045 -0.000067 0.001848 -0.000670 -0.000009 5 O 0.000000 -0.000222 -0.000344 0.000085 0.000055 6 H 0.000008 -0.000059 0.000006 -0.000057 0.000004 7 H 0.000053 0.000008 -0.000088 -0.000761 -0.000037 8 O -0.000001 0.000002 0.000422 0.003423 0.000000 9 O 0.000000 0.000054 0.000002 0.000000 0.002240 10 C 0.375052 -0.000105 0.004847 -0.043523 0.004753 11 C -0.031737 0.004947 -0.000073 0.004757 -0.045203 12 C 0.001465 -0.047008 0.005496 0.000289 0.365227 13 C 0.001821 0.372493 -0.044398 0.006828 -0.038106 14 C -0.005722 -0.045911 0.371950 -0.038234 0.006578 15 C -0.034806 0.005397 -0.046584 0.364421 0.000203 16 H -0.011216 -0.000061 -0.000002 -0.000085 -0.000559 17 H 0.004245 -0.000150 0.000012 -0.000146 -0.001603 18 H -0.037355 0.000013 -0.000151 -0.001006 -0.000138 19 H 0.570535 -0.000004 -0.000071 -0.001343 -0.000106 20 H -0.000004 0.559366 -0.006293 -0.000115 -0.006401 21 H -0.000071 -0.006293 0.554849 -0.006345 -0.000123 22 H -0.001343 -0.000115 -0.006345 0.562263 -0.000005 23 H -0.000106 -0.006401 -0.000123 -0.000005 0.557153 Mulliken atomic charges: 1 1 C 0.623356 2 C -0.226035 3 C -0.242650 4 C 0.633441 5 O -0.468516 6 H 0.171926 7 H 0.181633 8 O -0.457285 9 O -0.459150 10 C -0.277760 11 C -0.288986 12 C -0.123338 13 C -0.111829 14 C -0.110710 15 C -0.140729 16 H 0.167452 17 H 0.152757 18 H 0.148739 19 H 0.166299 20 H 0.162059 21 H 0.164537 22 H 0.167581 23 H 0.167209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.623356 2 C -0.054109 3 C -0.061017 4 C 0.633441 5 O -0.468516 8 O -0.457285 9 O -0.459150 10 C 0.037278 11 C 0.031223 12 C 0.043871 13 C 0.050229 14 C 0.053827 15 C 0.026851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1920.5522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9849 Y= -0.1606 Z= -1.4876 Tot= 6.1691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.3567 YY= -82.1909 ZZ= -68.9687 XY= 0.5305 XZ= 0.9177 YZ= 0.3727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8512 YY= -4.6855 ZZ= 8.5367 XY= 0.5305 XZ= 0.9177 YZ= 0.3727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9334 YYY= -1.0156 ZZZ= 1.8385 XYY= 27.9762 XXY= 0.5699 XXZ= -9.3862 XZZ= -7.7576 YZZ= 0.1182 YYZ= -0.5468 XYZ= -0.1345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1276.7749 YYYY= -845.9838 ZZZZ= -369.7579 XXXY= 0.5042 XXXZ= 3.8464 YYYX= 3.7613 YYYZ= 1.8241 ZZZX= -13.0886 ZZZY= -0.0636 XXYY= -394.0367 XXZZ= -282.6097 YYZZ= -182.4922 XXYZ= 0.9248 YYXZ= -0.6260 ZZXY= 0.8581 N-N= 8.135869256329D+02 E-N=-3.054512019933D+03 KE= 6.070535205551D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\01-Nov- 2012\0\\# opt=(calcfc,modredundant) b3lyp/6-31g(d) geom=connectivity\\ Title Card Required\\0,1\C,1.4466456262,0.8963937629,0.594169055\C,0.6 933102376,0.1026320357,-0.3894828436\C,-0.6744483103,0.3947302399,-0.2 262582291\C,-0.7638598672,1.4243414906,0.8466279166\O,0.5068963084,1.5 775683841,1.3928678167\H,1.1750817518,-0.2433807111,-1.2936469312\H,-1 .3961198487,0.4264836006,-1.0345761997\O,-1.7130662963,2.0396516428,1. 2520259476\O,2.6279117501,1.0183532138,0.779185975\C,-1.3770536016,-2. 2664206502,-0.3558051373\C,0.120640041,-2.6903831217,-0.4227352352\C,0 .9683592534,-1.9908897755,0.6179462265\C,0.416631611,-1.6875809727,1.8 651483925\C,-0.9258656941,-1.3189465149,1.9245860707\C,-1.6379935666,- 1.2181110835,0.7136751704\H,0.2021951428,-3.7696217005,-0.2341941151\H ,0.5354147675,-2.5322906059,-1.4234620923\H,-1.7304493736,-1.913296141 5,-1.3306621066\H,-1.9927320413,-3.1405196298,-0.1096457512\H,1.062789 6247,-1.5358363884,2.725727202\H,-1.3337566359,-0.8877161464,2.8346544 898\H,-2.6492956716,-0.8185137552,0.7491055923\H,2.0464323727,-2.09880 84032,0.5278062262\\Version=EM64L-G09RevC.01\State=1-A\HF=-612.6835891 \RMSD=9.990e-09\RMSF=1.525e-03\Dipole=-0.6449352,-2.1094053,-1.0125528 \Quadrupole=-3.601646,-2.0457282,5.6473743,-0.3460676,0.484876,-2.4751 222\PG=C01 [X(C10H10O3)]\\@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 3 hours 29 minutes 40.4 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 15:04:19 2012.